PubChemLite - Ahpba deriv. 23 (C33H38ClN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=C(C=C2)C3=CC=CC=C3)[C@@H](C(=O)N4C[C@H](C[C@H]4C(=O)NC(C)(C)C)Cl)O

InChI

InChI=1S/C33H38ClN3O5/c1-20-25(11-8-12-28(20)38)30(40)35-26(17-21-13-15-23(16-14-21)22-9-6-5-7-10-22)29(39)32(42)37-19-24(34)18-27(37)31(41)36-33(2,3)4/h5-16,24,26-27,29,38-39H,17-19H2,1-4H3,(H,35,40)(H,36,41)/t24-,26-,27-,29-/m0/s1

InChIKey

XGBWMQFBISAPFD-CXXWFMJBSA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(4-phenylphenyl)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]+	592.25728	240.5
[M+Na]+	614.23922	240.2
[M-H]-	590.24272	248.6
[M+NH4]+	609.28382	241.9
[M+K]+	630.21316	235.7
[M+H-H2O]+	574.24726	231.2
[M+HCOO]-	636.24820	247.2
[M+CH3COO]-	650.26385	259.1
[M+Na-2H]-	612.22467	232.8
[M]+	591.24945	240.5
[M]-	591.25055	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.25728

240.5

[M+Na]+

614.23922

240.2

[M-H]-

590.24272

248.6

[M+NH4]+

609.28382

241.9

[M+K]+

630.21316

235.7

[M+H-H2O]+

574.24726

231.2

[M+HCOO]-

636.24820

247.2

[M+CH3COO]-

650.26385

259.1

[M+Na-2H]-

612.22467

232.8

[M]+

591.24945

240.5

[M]-

591.25055

240.5

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

Ahpba deriv. 23

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe