PubChemLite - 145084-28-2 (C32H28N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)C5=CC=CC=C5C

InChI

InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)/t30-/m0/s1

InChIKey

YCXFHPUBGMMWJQ-PMERELPUSA-N

Compound name

1-(3-methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

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]+	517.22338	234.2
[M+Na]+	539.20532	247.5
[M+NH4]+	534.24992	238.8
[M+K]+	555.17926	239.3
[M-H]-	515.20882	241.8
[M+Na-2H]-	537.19077	242.6
[M]+	516.21555	238.3
[M]-	516.21665	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.22338

234.2

[M+Na]+

539.20532

247.5

[M+NH4]+

534.24992

238.8

[M+K]+

555.17926

239.3

[M-H]-

515.20882

241.8

[M+Na-2H]-

537.19077

242.6

[M]+

516.21555

238.3

[M]-

516.21665

238.3

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

145084-28-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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