PubChemLite - Bms-986458 (C32H34ClN9O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CC[C@H]1NC2=CC3=C(C=C2)C(=NN3C)C4CCC(=O)NC4=O)C5=NC=C(C(=N5)NC6=CC7=C(C=C6)N(C(=O)C7)C)Cl

InChI

InChI=1S/C32H34ClN9O3/c1-17-16-42(32-34-15-23(33)30(38-32)36-19-5-8-25-18(12-19)13-28(44)40(25)2)11-10-24(17)35-20-4-6-21-26(14-20)41(3)39-29(21)22-7-9-27(43)37-31(22)45/h4-6,8,12,14-15,17,22,24,35H,7,9-11,13,16H2,1-3H3,(H,34,36,38)(H,37,43,45)/t17-,22?,24-/m1/s1

InChIKey

JALIPZPFONOAJA-ZKGBLMBJSA-N

Compound name

3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-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]+	628.25458	252.3
[M+Na]+	650.23652	258.6
[M-H]-	626.24002	260.2
[M+NH4]+	645.28112	248.9
[M+K]+	666.21046	248.3
[M+H-H2O]+	610.24456	237.5
[M+HCOO]-	672.24550	253.3
[M+CH3COO]-	686.26115	254.2
[M+Na-2H]-	648.22197	243.6
[M]+	627.24675	250.1
[M]-	627.24785	250.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.25458

252.3

[M+Na]+

650.23652

258.6

[M-H]-

626.24002

260.2

[M+NH4]+

645.28112

248.9

[M+K]+

666.21046

248.3

[M+H-H2O]+

610.24456

237.5

[M+HCOO]-

672.24550

253.3

[M+CH3COO]-

686.26115

254.2

[M+Na-2H]-

648.22197

243.6

[M]+

627.24675

250.1

[M]-

627.24785

250.1

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

Bms-986458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe