PubChemLite - Nsc664531 (C24H30BrN5O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC1CCCCN1CC(=O)N2C3=C(C=C(C=C3)Br)C(=O)NC4=C2N=CC=C4

InChI

InChI=1S/C24H30BrN5O2/c1-3-28(4-2)15-18-8-5-6-13-29(18)16-22(31)30-21-11-10-17(25)14-19(21)24(32)27-20-9-7-12-26-23(20)30/h7,9-12,14,18H,3-6,8,13,15-16H2,1-2H3,(H,27,32)

InChIKey

NAHUTNUVFDAUFI-UHFFFAOYSA-N

Compound name

8-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-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]+	500.16558	209.8
[M+Na]+	522.14752	215.9
[M-H]-	498.15102	215.1
[M+NH4]+	517.19212	216.7
[M+K]+	538.12146	207.4
[M+H-H2O]+	482.15556	204.2
[M+HCOO]-	544.15650	217.3
[M+CH3COO]-	558.17215	216.6
[M+Na-2H]-	520.13297	210.8
[M]+	499.15775	222.4
[M]-	499.15885	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.16558

209.8

[M+Na]+

522.14752

215.9

[M-H]-

498.15102

215.1

[M+NH4]+

517.19212

216.7

[M+K]+

538.12146

207.4

[M+H-H2O]+

482.15556

204.2

[M+HCOO]-

544.15650

217.3

[M+CH3COO]-

558.17215

216.6

[M+Na-2H]-

520.13297

210.8

[M]+

499.15775

222.4

[M]-

499.15885

222.4

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

Nsc664531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe