PubChemLite - Bms-986470 (C29H25N5O5)

Structural Information

Molecular Formula

SMILES

CC1=NC=CC(=C1)C2=C(C=C3C(=C2)CCC(=O)N3C)NC4=CC=CC5=C4C(=O)N(C5=O)[C@H]6CCC(=O)NC6=O

InChI

InChI=1S/C29H25N5O5/c1-15-12-16(10-11-30-15)19-13-17-6-9-25(36)33(2)23(17)14-21(19)31-20-5-3-4-18-26(20)29(39)34(28(18)38)22-7-8-24(35)32-27(22)37/h3-5,10-14,22,31H,6-9H2,1-2H3,(H,32,35,37)/t22-/m0/s1

InChIKey

WTHBTFQJBVJOAO-QFIPXVFZSA-N

Compound name

2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[[1-methyl-6-(2-methyl-4-pyridinyl)-2-oxo-3,4-dihydroquinolin-7-yl]amino]isoindole-1,3-dione

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]+	524.19283	231.0
[M+Na]+	546.17477	237.7
[M-H]-	522.17827	238.9
[M+NH4]+	541.21937	233.0
[M+K]+	562.14871	229.3
[M+H-H2O]+	506.18281	217.6
[M+HCOO]-	568.18375	238.9
[M+CH3COO]-	582.19940	235.6
[M+Na-2H]-	544.16022	225.4
[M]+	523.18500	226.8
[M]-	523.18610	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.19283

231.0

[M+Na]+

546.17477

237.7

[M-H]-

522.17827

238.9

[M+NH4]+

541.21937

233.0

[M+K]+

562.14871

229.3

[M+H-H2O]+

506.18281

217.6

[M+HCOO]-

568.18375

238.9

[M+CH3COO]-

582.19940

235.6

[M+Na-2H]-

544.16022

225.4

[M]+

523.18500

226.8

[M]-

523.18610

226.8

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

Bms-986470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe