CID 169502222

Tricagrelor metabolite m7

Structural Information

Molecular Formula
C21H24F2N6O4S
SMILES
CC(CSC1=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)O
InChI
InChI=1S/C21H24F2N6O4S/c1-8(30)7-34-21-25-19(24-13-5-10(13)9-2-3-11(22)12(23)4-9)16-20(26-21)29(28-27-16)14-6-15(31)18(33)17(14)32/h2-4,8,10,13-15,17-18,30-33H,5-7H2,1H3,(H,24,25,26)/t8?,10-,13+,14+,15-,17-,18+/m0/s1
InChIKey
XLAMEKYEUNWPNY-MFESNVAYSA-N
Compound name
(1S,2R,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(2-hydroxypropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

494.1548 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.16208 205.2
[M+Na]+ 517.14402 215.7
[M-H]- 493.14752 207.5
[M+NH4]+ 512.18862 204.7
[M+K]+ 533.11796 205.2
[M+H-H2O]+ 477.15206 197.7
[M+HCOO]- 539.15300 211.0
[M+CH3COO]- 553.16865 210.8
[M+Na-2H]- 515.12947 198.8
[M]+ 494.15425 208.9
[M]- 494.15535 208.9
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.