CID 71227359

Gsk2798745

Structural Information

Molecular Formula
C25H28N6O3
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

compound 2d structure
2
Annotation Hits

9
References

50
Patents

460.2223 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.22958 207.7
[M+Na]+ 483.21152 218.0
[M-H]- 459.21502 210.4
[M+NH4]+ 478.25612 214.0
[M+K]+ 499.18546 208.6
[M+H-H2O]+ 443.21956 189.0
[M+HCOO]- 505.22050 213.3
[M+CH3COO]- 519.23615 212.8
[M+Na-2H]- 481.19697 206.8
[M]+ 460.22175 201.8
[M]- 460.22285 201.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.