CID 493938

(1r,2r)-2-[((s)-{(2-carboxy-ethyl)-[2-(2,4-dichloro-phenyl)-ethyl]-carbamoyl}-phenyl-methyl)-carbamoyl]-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C27H30Cl2N2O6
SMILES
C1CC[C@H]([C@@H](C1)C(=O)N[C@@H](C2=CC=CC=C2)C(=O)N(CCC3=C(C=C(C=C3)Cl)Cl)CCC(=O)O)C(=O)O
InChI
InChI=1S/C27H30Cl2N2O6/c28-19-11-10-17(22(29)16-19)12-14-31(15-13-23(32)33)26(35)24(18-6-2-1-3-7-18)30-25(34)20-8-4-5-9-21(20)27(36)37/h1-3,6-7,10-11,16,20-21,24H,4-5,8-9,12-15H2,(H,30,34)(H,32,33)(H,36,37)/t20-,21-,24+/m1/s1
InChIKey
AKMGAUUOTFZATO-LGVFNWMJSA-N
Compound name
(1R,2R)-2-[[(1S)-2-[2-carboxyethyl-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

548.1481 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.15538 221.6
[M+Na]+ 571.13732 221.3
[M-H]- 547.14082 227.6
[M+NH4]+ 566.18192 225.4
[M+K]+ 587.11126 217.4
[M+H-H2O]+ 531.14536 214.0
[M+HCOO]- 593.14630 226.4
[M+CH3COO]- 607.16195 249.9
[M+Na-2H]- 569.12277 214.7
[M]+ 548.14755 223.3
[M]- 548.14865 223.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.