PubChemLite - Ucb-35440 (C31H34ClN5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC2=C(C=C(C=C2)C#CCCN(C(=O)N)O)C(=O)N)[C@H](C3=CC=CC=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C31H34ClN5O4/c32-26-12-10-25(11-13-26)29(24-7-2-1-3-8-24)36-18-16-35(17-19-36)20-21-41-28-14-9-23(22-27(28)30(33)38)6-4-5-15-37(40)31(34)39/h1-3,7-14,22,29,40H,5,15-21H2,(H2,33,38)(H2,34,39)/t29-/m1/s1

InChIKey

KHVLZYHEWIBDOU-GDLZYMKVSA-N

Compound name

5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzamide

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]+	576.23718	239.2
[M+Na]+	598.21912	241.3
[M-H]-	574.22262	241.8
[M+NH4]+	593.26372	237.1
[M+K]+	614.19306	232.7
[M+H-H2O]+	558.22716	220.7
[M+HCOO]-	620.22810	242.6
[M+CH3COO]-	634.24375	259.7
[M+Na-2H]-	596.20457	232.2
[M]+	575.22935	230.6
[M]-	575.23045	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.23718

239.2

[M+Na]+

598.21912

241.3

[M-H]-

574.22262

241.8

[M+NH4]+

593.26372

237.1

[M+K]+

614.19306

232.7

[M+H-H2O]+

558.22716

220.7

[M+HCOO]-

620.22810

242.6

[M+CH3COO]-

634.24375

259.7

[M+Na-2H]-

596.20457

232.2

[M]+

575.22935

230.6

[M]-

575.23045

230.6

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

Ucb-35440

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe