CID 493911

(1r,2r)-2-({(s)-1-[(s)-1-((s)-1-carbamoyl-3-methyl-butylcarbamoyl)-2-carboxy-ethylcarbamoyl]-1-cyclopentyl-methyl}-carbamoyl)-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C25H40N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C1CCCC1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C25H40N4O8/c1-13(2)11-17(21(26)32)27-23(34)18(12-19(30)31)28-24(35)20(14-7-3-4-8-14)29-22(33)15-9-5-6-10-16(15)25(36)37/h13-18,20H,3-12H2,1-2H3,(H2,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)(H,36,37)/t15-,16-,17+,18+,20+/m1/s1
InChIKey
IBIDSZFMESIRIV-JGLNRKDHSA-N
Compound name
(1R,2R)-2-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

524.2846 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.29188 221.1
[M+Na]+ 547.27382 212.3
[M-H]- 523.27732 220.8
[M+NH4]+ 542.31842 223.9
[M+K]+ 563.24776 215.3
[M+H-H2O]+ 507.28186 213.4
[M+HCOO]- 569.28280 207.3
[M+CH3COO]- 583.29845 254.5
[M+Na-2H]- 545.25927 207.3
[M]+ 524.28405 211.7
[M]- 524.28515 211.7
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.