CID 169501815

Tricagrelor metabolite m10

Structural Information

Molecular Formula
C23H28F2N6O5S
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OC(CO)O)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
InChI
InChI=1S/C23H28F2N6O5S/c1-2-5-37-23-27-21(26-14-7-11(14)10-3-4-12(24)13(25)6-10)18-22(28-23)31(30-29-18)15-8-16(20(35)19(15)34)36-17(33)9-32/h3-4,6,11,14-17,19-20,32-35H,2,5,7-9H2,1H3,(H,26,27,28)/t11-,14+,15+,16-,17?,19-,20+/m0/s1
InChIKey
CBLDCOWQVGHYDR-WZCYFCEESA-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-(1,2-dihydroxyethoxy)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

538.18097 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.18825 214.0
[M+Na]+ 561.17019 223.0
[M-H]- 537.17369 215.9
[M+NH4]+ 556.21479 211.6
[M+K]+ 577.14413 213.0
[M+H-H2O]+ 521.17823 206.3
[M+HCOO]- 583.17917 219.3
[M+CH3COO]- 597.19482 218.6
[M+Na-2H]- 559.15564 207.3
[M]+ 538.18042 219.6
[M]- 538.18152 219.6
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.