CID 497576

1-[[(2s)-2-[[(2s)-2-[[(2s)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C27H42N4O10
SMILES
CC(C)C[C@@H](C(=O)NC1(CC1)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C2CCCCC2)NC(=O)CCC(=O)O
InChI
InChI=1S/C27H42N4O10/c1-15(2)14-18(24(38)31-27(12-13-27)26(40)41)29-23(37)17(8-10-20(33)34)28-25(39)22(16-6-4-3-5-7-16)30-19(32)9-11-21(35)36/h15-18,22H,3-14H2,1-2H3,(H,28,39)(H,29,37)(H,30,32)(H,31,38)(H,33,34)(H,35,36)(H,40,41)/t17-,18-,22-/m0/s1
InChIKey
ZUPCGVBGXNSSPY-SPEDKVCISA-N
Compound name
1-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.2901 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.29738 217.9
[M+Na]+ 605.27932 232.2
[M-H]- 581.28282 231.7
[M+NH4]+ 600.32392 229.1
[M+K]+ 621.25326 225.1
[M+H-H2O]+ 565.28736 220.5
[M+HCOO]- 627.28830 206.5
[M+CH3COO]- 641.30395 262.2
[M+Na-2H]- 603.26477 244.3
[M]+ 582.28955 214.2
[M]- 582.29065 214.2
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.