PubChemLite - Bms-740808 (C31H27F3N6O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1O)CC2=CC=CC=C2C3=CC=C(C=C3)N4CCC5=C(C4=O)N(N=C5C(F)(F)F)C6=CC7=C(C=C6)ON=C7N

InChI

InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1

InChIKey

DFRIQJHMGZBFOM-JOCHJYFZSA-N

Compound name

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-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]+	589.21694	234.9
[M+Na]+	611.19888	242.9
[M-H]-	587.20238	243.9
[M+NH4]+	606.24348	235.8
[M+K]+	627.17282	234.9
[M+H-H2O]+	571.20692	221.9
[M+HCOO]-	633.20786	241.7
[M+CH3COO]-	647.22351	239.6
[M+Na-2H]-	609.18433	226.8
[M]+	588.20911	232.0
[M]-	588.21021	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.21694

234.9

[M+Na]+

611.19888

242.9

[M-H]-

587.20238

243.9

[M+NH4]+

606.24348

235.8

[M+K]+

627.17282

234.9

[M+H-H2O]+

571.20692

221.9

[M+HCOO]-

633.20786

241.7

[M+CH3COO]-

647.22351

239.6

[M+Na-2H]-

609.18433

226.8

[M]+

588.20911

232.0

[M]-

588.21021

232.0

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

Bms-740808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe