PubChemLite - Chembl113958 (C27H34ClN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O

InChI

InChI=1S/C27H34ClN3O5/c1-16-19(11-8-12-22(16)32)24(34)29-20(13-17-9-6-5-7-10-17)23(33)26(36)31-15-18(28)14-21(31)25(35)30-27(2,3)4/h5-12,18,20-21,23,32-33H,13-15H2,1-4H3,(H,29,34)(H,30,35)/t18-,20-,21-,23-/m0/s1

InChIKey

SAFCQBPFQXDREG-ROQCDXFCSA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

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]+	516.22598	222.4
[M+Na]+	538.20792	223.1
[M-H]-	514.21142	227.7
[M+NH4]+	533.25252	227.5
[M+K]+	554.18186	219.3
[M+H-H2O]+	498.21596	214.7
[M+HCOO]-	560.21690	230.1
[M+CH3COO]-	574.23255	244.4
[M+Na-2H]-	536.19337	215.7
[M]+	515.21815	222.4
[M]-	515.21925	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.22598

222.4

[M+Na]+

538.20792

223.1

[M-H]-

514.21142

227.7

[M+NH4]+

533.25252

227.5

[M+K]+

554.18186

219.3

[M+H-H2O]+

498.21596

214.7

[M+HCOO]-

560.21690

230.1

[M+CH3COO]-

574.23255

244.4

[M+Na-2H]-

536.19337

215.7

[M]+

515.21815

222.4

[M]-

515.21925

222.4

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

Chembl113958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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