CID 49846084

Ar-c124910xx

Structural Information

Molecular Formula
C21H24F2N6O3S
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)O)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
InChI
InChI=1S/C21H24F2N6O3S/c1-2-5-33-21-25-19(24-13-7-10(13)9-3-4-11(22)12(23)6-9)16-20(26-21)29(28-27-16)14-8-15(30)18(32)17(14)31/h3-4,6,10,13-15,17-18,30-32H,2,5,7-8H2,1H3,(H,24,25,26)/t10-,13+,14+,15-,17-,18+/m0/s1
InChIKey
XYLIQTKEYHWYGG-XUNGLMTJSA-N
Compound name
(1S,2R,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

41
References

145
Patents

478.15985 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.16713 206.0
[M+Na]+ 501.14907 217.8
[M-H]- 477.15257 209.3
[M+NH4]+ 496.19367 206.9
[M+K]+ 517.12301 206.6
[M+H-H2O]+ 461.15711 197.6
[M+HCOO]- 523.15805 213.9
[M+CH3COO]- 537.17370 212.3
[M+Na-2H]- 499.13452 199.8
[M]+ 478.15930 210.3
[M]- 478.16040 210.3
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.