PubChemLite - Schembl6577858 (C27H34ClN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)C3[C@@H](CN[C@@H]3C(=O)NC(C)(C)C)Cl)O

InChI

InChI=1S/C27H34ClN3O5/c1-15-17(11-8-12-20(15)32)25(35)30-19(13-16-9-6-5-7-10-16)23(33)24(34)21-18(28)14-29-22(21)26(36)31-27(2,3)4/h5-12,18-19,21-23,29,32-33H,13-14H2,1-4H3,(H,30,35)(H,31,36)/t18-,19+,21?,22+,23+/m1/s1

InChIKey

REGJSIHTEHIMEQ-QYLHSFSWSA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-3-[(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	221.7
[M+Na]+	538.20792	221.9
[M-H]-	514.21142	225.7
[M+NH4]+	533.25252	226.0
[M+K]+	554.18186	217.4
[M+H-H2O]+	498.21596	214.3
[M+HCOO]-	560.21690	227.9
[M+CH3COO]-	574.23255	243.1
[M+Na-2H]-	536.19337	214.6
[M]+	515.21815	220.0
[M]-	515.21925	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.22598

221.7

[M+Na]+

538.20792

221.9

[M-H]-

514.21142

225.7

[M+NH4]+

533.25252

226.0

[M+K]+

554.18186

217.4

[M+H-H2O]+

498.21596

214.3

[M+HCOO]-

560.21690

227.9

[M+CH3COO]-

574.23255

243.1

[M+Na-2H]-

536.19337

214.6

[M]+

515.21815

220.0

[M]-

515.21925

220.0

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

Schembl6577858

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe