PubChemLite - Schembl641975 (C27H21N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC2=CC=CC=C2C=C1C(=O)N[C@@H]3C(=O)NC4=CC=CC=C4C(=N3)C5=CC=CC=C5

InChI

InChI=1S/C27H21N3O3/c1-33-23-16-19-12-6-5-11-18(19)15-21(23)26(31)30-25-27(32)28-22-14-8-7-13-20(22)24(29-25)17-9-3-2-4-10-17/h2-16,25H,1H3,(H,28,32)(H,30,31)/t25-/m1/s1

InChIKey

QOJCHHCDHFGRHL-RUZDIDTESA-N

Compound name

3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-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]+	436.16558	209.3
[M+Na]+	458.14752	215.5
[M-H]-	434.15102	217.7
[M+NH4]+	453.19212	216.0
[M+K]+	474.12146	213.2
[M+H-H2O]+	418.15556	198.7
[M+HCOO]-	480.15650	224.5
[M+CH3COO]-	494.17215	216.4
[M+Na-2H]-	456.13297	212.9
[M]+	435.15775	205.7
[M]-	435.15885	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.16558

209.3

[M+Na]+

458.14752

215.5

[M-H]-

434.15102

217.7

[M+NH4]+

453.19212

216.0

[M+K]+

474.12146

213.2

[M+H-H2O]+

418.15556

198.7

[M+HCOO]-

480.15650

224.5

[M+CH3COO]-

494.17215

216.4

[M+Na-2H]-

456.13297

212.9

[M]+

435.15775

205.7

[M]-

435.15885

205.7

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

Schembl641975

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe