PubChemLite - (1r,2r)-2-((s)-{(2-carboxy-ethyl)-[2-(2,4-dichloro-phenyl)-ethyl]-carbamoyl}-cyclohexyl-ethylcarbamoyl)-cyclohexanecarboxylic acid (C28H38Cl2N2O6)

Structural Information

Molecular Formula

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

trans-(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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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