PubChemLite - 96437-84-2 (C25H31N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)OC[N+]1(CCC(CC1)C(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4)C

InChI

InChI=1S/C25H30N4O4/c1-25(2,3)24(32)33-16-29(4)14-11-17(12-15-29)23(31)28-20-10-6-5-8-18(20)22(30)27-19-9-7-13-26-21(19)28/h5-10,13,17H,11-12,14-16H2,1-4H3/p+1

InChIKey

OEHBSJKKZGTWKF-UHFFFAOYSA-O

Compound name

[1-methyl-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carbonyl)piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate

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]+	452.24181	212.1
[M+Na]+	474.22375	216.1
[M-H]-	450.22725	214.4
[M+NH4]+	469.26835	217.9
[M+K]+	490.19769	209.5
[M+H-H2O]+	434.23179	202.9
[M+HCOO]-	496.23273	216.9
[M+CH3COO]-	510.24838	222.4
[M+Na-2H]-	472.20920	216.0
[M]+	451.23398	205.8
[M]-	451.23508	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.24181

212.1

[M+Na]+

474.22375

216.1

[M-H]-

450.22725

214.4

[M+NH4]+

469.26835

217.9

[M+K]+

490.19769

209.5

[M+H-H2O]+

434.23179

202.9

[M+HCOO]-

496.23273

216.9

[M+CH3COO]-

510.24838

222.4

[M+Na-2H]-

472.20920

216.0

[M]+

451.23398

205.8

[M]-

451.23508

205.8

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

96437-84-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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