CID 15956228

(2s)-2-[[(2s)-3-cyclohexyl-2-[[(2s)-2-[[(2s)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]pentanoic acid

Structural Information

Molecular Formula
C32H54N4O8
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(C)CC)NC(=O)[C@H](C2CCCCC2)NC(=O)CCC(=O)O
InChI
InChI=1S/C32H54N4O8/c1-4-12-23(32(43)44)33-29(40)24(19-21-13-8-6-9-14-21)34-30(41)27(20(3)5-2)36-31(42)28(22-15-10-7-11-16-22)35-25(37)17-18-26(38)39/h20-24,27-28H,4-19H2,1-3H3,(H,33,40)(H,34,41)(H,35,37)(H,36,42)(H,38,39)(H,43,44)/t20?,23-,24-,27-,28-/m0/s1
InChIKey
KWERFIYICSMLFE-OYSYPNNJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.39417 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.40145 238.1
[M+Na]+ 645.38339 253.5
[M-H]- 621.38689 251.4
[M+NH4]+ 640.42799 249.5
[M+K]+ 661.35733 246.9
[M+H-H2O]+ 605.39143 236.4
[M+HCOO]- 667.39237 228.3
[M+CH3COO]- 681.40802 273.9
[M+Na-2H]- 643.36884 229.8
[M]+ 622.39362 227.8
[M]- 622.39472 227.8
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.