PubChemLite - Bms-986308 (C24H25N7O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(C[C@H](N1)C2=C(C3=C(C=C2)C(=O)OC3)C)CC4=NN(N=C4)C5=NC=C(C(=C5)C)C#N

InChI

InChI=1S/C24H25N7O2/c1-14-6-23(26-8-17(14)7-25)31-27-9-18(29-31)11-30-10-15(2)28-22(12-30)19-4-5-20-21(16(19)3)13-33-24(20)32/h4-6,8-9,15,22,28H,10-13H2,1-3H3/t15-,22-/m0/s1

InChIKey

NRCYDDLRPFXMNA-NYHFZMIOSA-N

Compound name

4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile

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]+	444.21425	203.2
[M+Na]+	466.19619	212.6
[M-H]-	442.19969	205.0
[M+NH4]+	461.24079	205.0
[M+K]+	482.17013	203.0
[M+H-H2O]+	426.20423	183.4
[M+HCOO]-	488.20517	208.6
[M+CH3COO]-	502.22082	207.6
[M+Na-2H]-	464.18164	196.6
[M]+	443.20642	196.1
[M]-	443.20752	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.21425

203.2

[M+Na]+

466.19619

212.6

[M-H]-

442.19969

205.0

[M+NH4]+

461.24079

205.0

[M+K]+

482.17013

203.0

[M+H-H2O]+

426.20423

183.4

[M+HCOO]-

488.20517

208.6

[M+CH3COO]-

502.22082

207.6

[M+Na-2H]-

464.18164

196.6

[M]+

443.20642

196.1

[M]-

443.20752

196.1

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

Bms-986308

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe