PubChemLite - Chembl203215 (C26H23ClN4O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=CC(=C(C=C2)C(=O)NC3C(=O)NC4=CC=CC=C4C(=N3)C5=CC=CC=C5)Cl

InChI

InChI=1S/C26H23ClN4O3/c27-21-16-18(31-12-14-34-15-13-31)10-11-19(21)25(32)30-24-26(33)28-22-9-5-4-8-20(22)23(29-24)17-6-2-1-3-7-17/h1-11,16,24H,12-15H2,(H,28,33)(H,30,32)

InChIKey

JVDCENROCNHWMA-UHFFFAOYSA-N

Compound name

2-chloro-4-morpholin-4-yl-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)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]+	475.15315	216.9
[M+Na]+	497.13509	222.3
[M-H]-	473.13859	225.3
[M+NH4]+	492.17969	219.1
[M+K]+	513.10903	220.2
[M+H-H2O]+	457.14313	203.3
[M+HCOO]-	519.14407	223.6
[M+CH3COO]-	533.15972	222.3
[M+Na-2H]-	495.12054	217.4
[M]+	474.14532	211.2
[M]-	474.14642	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15315

216.9

[M+Na]+

497.13509

222.3

[M-H]-

473.13859

225.3

[M+NH4]+

492.17969

219.1

[M+K]+

513.10903

220.2

[M+H-H2O]+

457.14313

203.3

[M+HCOO]-

519.14407

223.6

[M+CH3COO]-

533.15972

222.3

[M+Na-2H]-

495.12054

217.4

[M]+

474.14532

211.2

[M]-

474.14642

211.2

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

Chembl203215

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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