CID 16186602

Peptide derived from cdr3 region of cd4-inducible antibody 17b fused to the fc region of human igg1

Structural Information

Molecular Formula
C89H125N21O35
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C89H125N21O35/c1-42(2)31-55(81(136)103-54(89(144)145)13-9-10-30-90)105-82(137)56(32-45-11-7-6-8-12-45)100-67(117)41-96-78(133)59(35-63(91)113)107-85(140)60(36-64(92)114)108-87(142)62(38-73(128)129)109-84(139)57(33-46-14-18-48(111)19-15-46)106-80(135)53(25-29-71(124)125)99-66(116)40-95-77(132)51(23-27-69(120)121)102-86(141)61(37-72(126)127)104-75(130)44(5)97-79(134)52(24-28-70(122)123)98-65(115)39-94-76(131)50(22-26-68(118)119)101-83(138)58(110-88(143)74(93)43(3)4)34-47-16-20-49(112)21-17-47/h6-8,11-12,14-21,42-44,50-62,74,111-112H,9-10,13,22-41,90,93H2,1-5H3,(H2,91,113)(H2,92,114)(H,94,131)(H,95,132)(H,96,133)(H,97,134)(H,98,115)(H,99,116)(H,100,117)(H,101,138)(H,102,141)(H,103,136)(H,104,130)(H,105,137)(H,106,135)(H,107,140)(H,108,142)(H,109,139)(H,110,143)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,144,145)/t44-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,74-/m0/s1
InChIKey
OHWSRPWPTRGQSB-ZPFWDFHOSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2047.8647 Da
Monoisotopic Mass

-11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2048.8720 441.7
[M+Na]+ 2070.8539 414.4
[M-H]- 2046.8574 446.5
[M+NH4]+ 2065.8985 427.6
[M+K]+ 2086.8279 417.3
[M+H-H2O]+ 2030.8620 406.1
[M+HCOO]- 2092.8629 422.4
[M+CH3COO]- 2106.8786 419.2
[M+Na-2H]- 2068.8394 463.9
[M]+ 2047.8642 370.6
[M]- 2047.8652 370.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.