CID 16130465

D-y-q-v-s-s-p-i-y-d-i-n-y-y-t-s-e

Structural Information

Molecular Formula
C93H129N19O34
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C93H129N19O34/c1-8-44(5)74(89(141)104-62(38-69(96)122)82(134)100-59(34-48-14-22-52(118)23-15-48)80(132)101-61(36-50-18-26-54(120)27-19-50)83(135)111-76(46(7)116)91(143)106-64(40-113)85(137)98-57(93(145)146)29-31-70(123)124)109-84(136)63(39-72(127)128)102-81(133)60(35-49-16-24-53(119)25-17-49)103-90(142)75(45(6)9-2)110-87(139)67-11-10-32-112(67)92(144)66(42-115)107-86(138)65(41-114)105-88(140)73(43(3)4)108-78(130)56(28-30-68(95)121)97-79(131)58(33-47-12-20-51(117)21-13-47)99-77(129)55(94)37-71(125)126/h12-27,43-46,55-67,73-76,113-120H,8-11,28-42,94H2,1-7H3,(H2,95,121)(H2,96,122)(H,97,131)(H,98,137)(H,99,129)(H,100,134)(H,101,132)(H,102,133)(H,103,142)(H,104,141)(H,105,140)(H,106,143)(H,107,138)(H,108,130)(H,109,136)(H,110,139)(H,111,135)(H,123,124)(H,125,126)(H,127,128)(H,145,146)/t44-,45-,46+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-,76-/m0/s1
InChIKey
ZNZKVXVKOMPHAH-RFJVLZFKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2055.895 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2056.9023 453.1
[M+Na]+ 2078.8842 428.5
[M-H]- 2054.8877 460.6
[M+NH4]+ 2073.9288 441.1
[M+K]+ 2094.8582 431.3
[M+H-H2O]+ 2038.8923 416.2
[M+HCOO]- 2100.8932 435.7
[M+CH3COO]- 2114.9089 432.2
[M+Na-2H]- 2076.8697 476.9
[M]+ 2055.8945 394.2
[M]- 2055.8955 394.2
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.