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]+ 495.162076 205.2
[M+Na]+ 517.144018 215.7
[M-H]- 493.147524 207.5
[M+NH4]+ 512.188623 204.7
[M+K]+ 533.117958 205.2
[M+H-H2O]+ 477.152060 197.7
[M+HCOO]- 539.153001 211.0
[M+CH3COO]- 553.168651 210.8
[M+Na-2H]- 515.129466 198.8
[M]+ 494.15425142 208.9
[M]- 494.15534858 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

literature stripe

Patent stripe

No patent data available for this compound.