PubChemLite - (1r,2r)-2-[((s)-{(2-carboxy-ethyl)-[2-(2,4-dichloro-phenyl)-ethyl]-carbamoyl}-phenyl-methyl)-carbamoyl]-cyclohexanecarboxylic acid (C27H30Cl2N2O6)

Structural Information

Molecular Formula

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

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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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