PubChemLite - 69628-31-5 (C27H27N5O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(N=CC=C2)N(C3=CC=CC=C3C1=O)C(=O)CN4CCN(CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C27H27N5O4/c1-29-22-7-4-10-28-26(22)32(21-6-3-2-5-20(21)27(29)34)25(33)17-31-13-11-30(12-14-31)16-19-8-9-23-24(15-19)36-18-35-23/h2-10,15H,11-14,16-18H2,1H3

InChIKey

BUTVPGBYRNCVMO-UHFFFAOYSA-N

Compound name

11-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-5-methylpyrido[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]+	486.21358	219.9
[M+Na]+	508.19552	226.3
[M-H]-	484.19902	227.3
[M+NH4]+	503.24012	221.6
[M+K]+	524.16946	224.2
[M+H-H2O]+	468.20356	205.8
[M+HCOO]-	530.20450	225.1
[M+CH3COO]-	544.22015	224.9
[M+Na-2H]-	506.18097	217.7
[M]+	485.20575	216.8
[M]-	485.20685	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.21358

219.9

[M+Na]+

508.19552

226.3

[M-H]-

484.19902

227.3

[M+NH4]+

503.24012

221.6

[M+K]+

524.16946

224.2

[M+H-H2O]+

468.20356

205.8

[M+HCOO]-

530.20450

225.1

[M+CH3COO]-

544.22015

224.9

[M+Na-2H]-

506.18097

217.7

[M]+

485.20575

216.8

[M]-

485.20685

216.8

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

69628-31-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe