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]+ 539.188246 214.0
[M+Na]+ 561.170188 223.0
[M-H]- 537.173694 215.9
[M+NH4]+ 556.214793 211.6
[M+K]+ 577.144128 213.0
[M+H-H2O]+ 521.178230 206.3
[M+HCOO]- 583.179171 219.3
[M+CH3COO]- 597.194821 218.6
[M+Na-2H]- 559.155636 207.3
[M]+ 538.18042142 219.6
[M]- 538.18151858 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

literature stripe

Patent stripe

No patent data available for this compound.