PubChemLite - Bay1238097 (C25H33N5O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC(=C(C=C2C(=NN1C(=O)NC)C3=CC=C(C=C3)N4CCN(CC4)C)OC)OC

InChI

InChI=1S/C25H33N5O3/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-30(17)25(31)26-2)18-6-8-20(9-7-18)29-12-10-28(3)11-13-29/h6-9,15-17H,10-14H2,1-5H3,(H,26,31)/t17-/m0/s1

InChIKey

CJIPEACKIJJYED-KRWDZBQOSA-N

Compound name

(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-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]+	452.26561	216.7
[M+Na]+	474.24755	221.7
[M-H]-	450.25105	222.7
[M+NH4]+	469.29215	220.7
[M+K]+	490.22149	221.3
[M+H-H2O]+	434.25559	203.1
[M+HCOO]-	496.25653	227.6
[M+CH3COO]-	510.27218	222.4
[M+Na-2H]-	472.23300	214.7
[M]+	451.25778	213.8
[M]-	451.25888	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.26561

216.7

[M+Na]+

474.24755

221.7

[M-H]-

450.25105

222.7

[M+NH4]+

469.29215

220.7

[M+K]+

490.22149

221.3

[M+H-H2O]+

434.25559

203.1

[M+HCOO]-

496.25653

227.6

[M+CH3COO]-

510.27218

222.4

[M+Na-2H]-

472.23300

214.7

[M]+

451.25778

213.8

[M]-

451.25888

213.8

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

Bay1238097

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe