CID 169502222

Tricagrelor metabolite m7 (hydroxy group can also be at neighbored carbon)

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
1
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 213.3
[M+Na]+ 517.14402 222.6
[M+NH4]+ 512.18862 216.1
[M+K]+ 533.11796 222.6
[M-H]- 493.14752 219.2
[M+Na-2H]- 515.12947 216.4
[M]+ 494.15425 217.2
[M]- 494.15535 217.2
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.