CID 493893

(1s,2s)-2-[[(1s)-2-[[(1s)-1-[[(1s)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C26H42N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]2CCC[C@@H]2C(=O)O
InChI
InChI=1S/C26H42N4O8/c1-14(2)11-18(22(27)33)28-25(36)20(13-21(31)32)30-24(35)19(12-15-7-4-3-5-8-15)29-23(34)16-9-6-10-17(16)26(37)38/h14-20H,3-13H2,1-2H3,(H2,27,33)(H,28,36)(H,29,34)(H,30,35)(H,31,32)(H,37,38)/t16-,17-,18-,19-,20-/m0/s1
InChIKey
VUSMQBUTMZMUDD-HVTWWXFQSA-N
Compound name
(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.3003 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.30758 225.1
[M+Na]+ 561.28952 216.0
[M-H]- 537.29302 224.7
[M+NH4]+ 556.33412 227.1
[M+K]+ 577.26346 218.8
[M+H-H2O]+ 521.29756 217.4
[M+HCOO]- 583.29850 210.2
[M+CH3COO]- 597.31415 257.3
[M+Na-2H]- 559.27497 210.9
[M]+ 538.29975 216.1
[M]- 538.30085 216.1
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.