PubChemLite - Gsk2798745 (C25H28N6O3)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CCC[C@]2(C1)CN(C(=O)O2)C3=NC=C(N=C3)C(C)(C)O)CN4C=NC5=C4C=C(C=C5)C#N

InChI

InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3/t24-,25-/m0/s1

InChIKey

URCMKDJBULWNAI-DQEYMECFSA-N

Compound name

3-[[(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-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]+	461.22958	205.0
[M+Na]+	483.21152	216.8
[M+NH4]+	478.25612	208.8
[M+K]+	499.18546	208.5
[M-H]-	459.21502	201.3
[M+Na-2H]-	481.19697	209.3
[M]+	460.22175	205.1
[M]-	460.22285	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.22958

205.0

[M+Na]+

483.21152

216.8

[M+NH4]+

478.25612

208.8

[M+K]+

499.18546

208.5

[M-H]-

459.21502

201.3

[M+Na-2H]-

481.19697

209.3

[M]+

460.22175

205.1

[M]-

460.22285

205.1

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

Gsk2798745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe