CID 484570

Acasp-d-gla(d-gamma-carboxyglutamic acid)-leu-ile-cha(beta-cyclohexylalanine)-cys

Structural Information

Molecular Formula
C36H52N6O14S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C36H52N6O14S/c1-6-18(4)28(33(50)40-23(13-20-10-8-7-9-11-20)29(46)41-26(16-57)36(55)56)42-32(49)22(12-17(2)3)38-30(47)24(14-21(34(51)52)35(53)54)39-31(48)25(15-27(44)45)37-19(5)43/h7-11,17-18,21-26,28,57H,6,12-16H2,1-5H3,(H,37,43)(H,38,47)(H,39,48)(H,40,50)(H,41,46)(H,42,49)(H,44,45)(H,51,52)(H,53,54)(H,55,56)/t18-,22-,23-,24+,25-,26-,28-/m0/s1
InChIKey
KUFHBONRWSVWQH-XKQRCBBTSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

824.32623 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.33351 270.9
[M+Na]+ 847.31545 267.3
[M-H]- 823.31895 279.2
[M+NH4]+ 842.36005 273.8
[M+K]+ 863.28939 261.3
[M+H-H2O]+ 807.32349 249.4
[M+HCOO]- 869.32443 274.3
[M+CH3COO]- 883.34008 308.6
[M+Na-2H]- 845.30090 310.5
[M]+ 824.32568 313.0
[M]- 824.32678 313.0
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.