PubChemLite - Ahpba deriv. 20 (C28H36ClN3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H36ClN3O6/c1-16-20(7-6-8-23(16)33)25(35)30-21(13-17-9-11-19(38-5)12-10-17)24(34)27(37)32-15-18(29)14-22(32)26(36)31-28(2,3)4/h6-12,18,21-22,24,33-34H,13-15H2,1-5H3,(H,30,35)(H,31,36)/t18-,21-,22-,24-/m0/s1

InChIKey

XVALLSUZMJSTGC-CKLTXHEASA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(4-methoxyphenyl)butanoyl]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]+	546.23653	228.5
[M+Na]+	568.21847	229.3
[M-H]-	544.22197	234.0
[M+NH4]+	563.26307	232.5
[M+K]+	584.19241	226.4
[M+H-H2O]+	528.22651	220.8
[M+HCOO]-	590.22745	236.0
[M+CH3COO]-	604.24310	250.9
[M+Na-2H]-	566.20392	221.1
[M]+	545.22870	230.6
[M]-	545.22980	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.23653

228.5

[M+Na]+

568.21847

229.3

[M-H]-

544.22197

234.0

[M+NH4]+

563.26307

232.5

[M+K]+

584.19241

226.4

[M+H-H2O]+

528.22651

220.8

[M+HCOO]-

590.22745

236.0

[M+CH3COO]-

604.24310

250.9

[M+Na-2H]-

566.20392

221.1

[M]+

545.22870

230.6

[M]-

545.22980

230.6

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

Ahpba deriv. 20

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe