PubChemLite - Nsc664527 (C23H35ClN4O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCC1CCCCN1CC(=O)N2C(CC(=O)NC3=C2C=C(C=C3)Cl)C

InChI

InChI=1S/C23H35ClN4O2/c1-4-26(5-2)13-11-19-8-6-7-12-27(19)16-23(30)28-17(3)14-22(29)25-20-10-9-18(24)15-21(20)28/h9-10,15,17,19H,4-8,11-14,16H2,1-3H3,(H,25,29)

InChIKey

LVUSWLJQTCCSJM-UHFFFAOYSA-N

Compound name

7-chloro-5-[2-[2-[2-(diethylamino)ethyl]piperidin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

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]+	435.25212	205.9
[M+Na]+	457.23406	209.2
[M-H]-	433.23756	208.5
[M+NH4]+	452.27866	212.7
[M+K]+	473.20800	207.8
[M+H-H2O]+	417.24210	194.3
[M+HCOO]-	479.24304	211.3
[M+CH3COO]-	493.25869	233.0
[M+Na-2H]-	455.21951	202.0
[M]+	434.24429	201.9
[M]-	434.24539	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.25212

205.9

[M+Na]+

457.23406

209.2

[M-H]-

433.23756

208.5

[M+NH4]+

452.27866

212.7

[M+K]+

473.20800

207.8

[M+H-H2O]+

417.24210

194.3

[M+HCOO]-

479.24304

211.3

[M+CH3COO]-

493.25869

233.0

[M+Na-2H]-

455.21951

202.0

[M]+

434.24429

201.9

[M]-

434.24539

201.9

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

Nsc664527

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe