PubChemLite - Bms-553570 (C24H24N6O3)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1)C2=C3C(=C(C=C2)OC)C(=CN3)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H24N6O3/c1-15-26-22(28-27-15)17-8-9-19(33-2)20-18(14-25-21(17)20)24(32)30-12-10-29(11-13-30)23(31)16-6-4-3-5-7-16/h3-9,14,25H,10-13H2,1-2H3,(H,26,27,28)

InChIKey

DETKUSYMTZKNSB-UHFFFAOYSA-N

Compound name

[4-[4-methoxy-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indole-3-carbonyl]piperazin-1-yl]-phenylmethanone

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]+	445.19826	205.7
[M+Na]+	467.18020	212.0
[M-H]-	443.18370	210.4
[M+NH4]+	462.22480	209.0
[M+K]+	483.15414	204.4
[M+H-H2O]+	427.18824	193.5
[M+HCOO]-	489.18918	215.3
[M+CH3COO]-	503.20483	211.6
[M+Na-2H]-	465.16565	201.4
[M]+	444.19043	203.4
[M]-	444.19153	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.19826

205.7

[M+Na]+

467.18020

212.0

[M-H]-

443.18370

210.4

[M+NH4]+

462.22480

209.0

[M+K]+

483.15414

204.4

[M+H-H2O]+

427.18824

193.5

[M+HCOO]-

489.18918

215.3

[M+CH3COO]-

503.20483

211.6

[M+Na-2H]-

465.16565

201.4

[M]+

444.19043

203.4

[M]-

444.19153

203.4

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

Bms-553570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe