CID 493920

(1r,2r)-2-[[(1s)-2-[[(1s)-1-[[(1s)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-1-(4-chlorophenyl)-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C26H35ClN4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C1=CC=C(C=C1)Cl)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C26H35ClN4O8/c1-13(2)11-18(22(28)34)29-24(36)19(12-20(32)33)30-25(37)21(14-7-9-15(27)10-8-14)31-23(35)16-5-3-4-6-17(16)26(38)39/h7-10,13,16-19,21H,3-6,11-12H2,1-2H3,(H2,28,34)(H,29,36)(H,30,37)(H,31,35)(H,32,33)(H,38,39)/t16-,17-,18+,19+,21+/m1/s1
InChIKey
SSUVUAKYBSZAKU-AGRFSFNASA-N
Compound name
trans-(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-(4-chlorophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.21436 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.22164 226.2
[M+Na]+ 589.20358 221.1
[M-H]- 565.20708 227.3
[M+NH4]+ 584.24818 226.8
[M+K]+ 605.17752 222.2
[M+H-H2O]+ 549.21162 219.3
[M+HCOO]- 611.21256 232.0
[M+CH3COO]- 625.22821 261.6
[M+Na-2H]- 587.18903 214.7
[M]+ 566.21381 222.8
[M]- 566.21491 222.8
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.