PubChemLite - Ahpba 32 (C27H33ClFN3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1F)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/C27H33ClFN3O4/c1-16-19(11-8-12-20(16)29)24(34)30-21(13-17-9-6-5-7-10-17)23(33)26(36)32-15-18(28)14-22(32)25(35)31-27(2,3)4/h5-12,18,21-23,33H,13-15H2,1-4H3,(H,30,34)(H,31,35)/t18-,21-,22-,23-/m0/s1

InChIKey

IJBTTXCDNRQFQA-QGQQZZQASA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-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]+	518.22164	223.3
[M+Na]+	540.20358	224.9
[M-H]-	516.20708	228.6
[M+NH4]+	535.24818	229.1
[M+K]+	556.17752	220.2
[M+H-H2O]+	500.21162	214.4
[M+HCOO]-	562.21256	231.3
[M+CH3COO]-	576.22821	246.7
[M+Na-2H]-	538.18903	216.0
[M]+	517.21381	222.7
[M]-	517.21491	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.22164

223.3

[M+Na]+

540.20358

224.9

[M-H]-

516.20708

228.6

[M+NH4]+

535.24818

229.1

[M+K]+

556.17752

220.2

[M+H-H2O]+

500.21162

214.4

[M+HCOO]-

562.21256

231.3

[M+CH3COO]-

576.22821

246.7

[M+Na-2H]-

538.18903

216.0

[M]+

517.21381

222.7

[M]-

517.21491

222.7

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

Ahpba 32

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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