CID 16186603

Truncated peptide derived from cdr3 region of cd4-inducible antibody e51 fused to the fc region of human igg1

Structural Information

Molecular Formula
C79H95N15O46S6
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)OS(=O)(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)OS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CN
InChI
InChI=1S/C79H95N15O46S6/c1-38(83-71(111)51(26-40-5-15-45(16-6-40)137-143(124,125)126)88-76(116)56(31-64(100)101)84-60(95)35-80)68(108)87-57(32-65(102)103)78(118)91-53(28-42-9-19-47(20-10-42)139-145(130,131)132)74(114)92-55(30-63(98)99)69(109)82-36-61(96)81-37-62(97)85-50(25-39-3-13-44(14-4-39)136-142(121,122)123)72(112)89-52(27-41-7-17-46(18-8-41)138-144(127,128)129)73(113)90-54(29-43-11-21-48(22-12-43)140-146(133,134)135)75(115)93-58(33-66(104)105)77(117)86-49(23-24-141-2)70(110)94-59(79(119)120)34-67(106)107/h3-22,38,49-59H,23-37,80H2,1-2H3,(H,81,96)(H,82,109)(H,83,111)(H,84,95)(H,85,97)(H,86,117)(H,87,108)(H,88,116)(H,89,112)(H,90,113)(H,91,118)(H,92,114)(H,93,115)(H,94,110)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H,133,134,135)/t38-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
InChIKey
RFXFOMQAIQGHBK-FCKBDNBQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2181.388 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2182.3953 398.5
[M+Na]+ 2204.3772 388.3
[M-H]- 2180.3807 408.8
[M+NH4]+ 2199.4218 394.3
[M+K]+ 2220.3512 385.2
[M+H-H2O]+ 2164.3853 375.4
[M+HCOO]- 2226.3862 391.1
[M+CH3COO]- 2240.4019 389.2
[M+Na-2H]- 2202.3627 424.3
[M]+ 2181.3875 371.1
[M]- 2181.3885 371.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.