CID 497578

1-[[(2s)-2-[[(2s)-2-[[(2s)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C26H40N4O10
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(CC1)C(=O)O)NC(=O)[C@H](C2CCCCC2)NC(=O)CCC(=O)O
InChI
InChI=1S/C26H40N4O10/c1-14(2)20(23(37)27-16(8-10-18(32)33)22(36)30-26(12-13-26)25(39)40)29-24(38)21(15-6-4-3-5-7-15)28-17(31)9-11-19(34)35/h14-16,20-21H,3-13H2,1-2H3,(H,27,37)(H,28,31)(H,29,38)(H,30,36)(H,32,33)(H,34,35)(H,39,40)/t16-,20-,21-/m0/s1
InChIKey
WTHMAACTKZIFJQ-NDXORKPFSA-N
Compound name
1-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.2744 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.28168 214.7
[M+Na]+ 591.26362 229.2
[M-H]- 567.26712 228.8
[M+NH4]+ 586.30822 225.9
[M+K]+ 607.23756 221.7
[M+H-H2O]+ 551.27166 217.4
[M+HCOO]- 613.27260 203.7
[M+CH3COO]- 627.28825 259.6
[M+Na-2H]- 589.24907 241.5
[M]+ 568.27385 211.0
[M]- 568.27495 211.0
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.