CID 9871419

Ticagrelor

Structural Information

Molecular Formula
C23H28F2N6O4S
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
InChI
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
InChIKey
OEKWJQXRCDYSHL-FNOIDJSQSA-N
Compound name
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2961
References

6674
Patents

522.1861 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.19338 215.1
[M+Na]+ 545.17532 225.5
[M-H]- 521.17882 218.0
[M+NH4]+ 540.21992 214.1
[M+K]+ 561.14926 214.7
[M+H-H2O]+ 505.18336 206.5
[M+HCOO]- 567.18430 222.5
[M+CH3COO]- 581.19995 220.4
[M+Na-2H]- 543.16077 208.6
[M]+ 522.18555 221.2
[M]- 522.18665 221.2
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.