CID 493937

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

Structural Information

Molecular Formula
C28H38Cl2N2O6
SMILES
C1CCC(CC1)C[C@@H](C(=O)N(CCC2=C(C=C(C=C2)Cl)Cl)CCC(=O)O)NC(=O)[C@@H]3CCCC[C@H]3C(=O)O
InChI
InChI=1S/C28H38Cl2N2O6/c29-20-11-10-19(23(30)17-20)12-14-32(15-13-25(33)34)27(36)24(16-18-6-2-1-3-7-18)31-26(35)21-8-4-5-9-22(21)28(37)38/h10-11,17-18,21-22,24H,1-9,12-16H2,(H,31,35)(H,33,34)(H,37,38)/t21-,22-,24+/m1/s1
InChIKey
IBUIHZJEKDIHQG-AKFKNWHVSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[2-carboxyethyl-[2-(2,4-dichlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

568.2107 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.21798 227.9
[M+Na]+ 591.19992 224.5
[M-H]- 567.20342 232.4
[M+NH4]+ 586.24452 230.7
[M+K]+ 607.17386 220.8
[M+H-H2O]+ 551.20796 220.7
[M+HCOO]- 613.20890 228.2
[M+CH3COO]- 627.22455 254.0
[M+Na-2H]- 589.18537 218.0
[M]+ 568.21015 225.8
[M]- 568.21125 225.8
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.