CID 492303

Ac-asp-glu-fcl-glu-cha-cys-oh

Structural Information

Molecular Formula
C37H51ClN6O14S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C37H51ClN6O14S/c1-19(45)39-27(17-31(50)51)36(56)41-24(12-14-30(48)49)33(53)43-26(16-21-7-9-22(38)10-8-21)34(54)40-23(11-13-29(46)47)32(52)42-25(15-20-5-3-2-4-6-20)35(55)44-28(18-59)37(57)58/h7-10,20,23-28,59H,2-6,11-18H2,1H3,(H,39,45)(H,40,54)(H,41,56)(H,42,52)(H,43,53)(H,44,55)(H,46,47)(H,48,49)(H,50,51)(H,57,58)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
IGWJVNLPUNCXSJ-QUQVWLGBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

870.28723 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.29451 261.1
[M+Na]+ 893.27645 258.1
[M-H]- 869.27995 267.3
[M+NH4]+ 888.32105 263.6
[M+K]+ 909.25039 253.5
[M+H-H2O]+ 853.28449 239.5
[M+HCOO]- 915.28543 264.3
[M+CH3COO]- 929.30108 267.2
[M+Na-2H]- 891.26190 300.7
[M]+ 870.28668 298.1
[M]- 870.28778 298.1
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.