CID 169502161

Tricagrelor metabolite m6

Structural Information

Molecular Formula
C27H32F2N6O9S
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)N[C@@H]5C[C@H]5C6=CC(=C(C=C6)F)F
InChI
InChI=1S/C27H32F2N6O9S/c1-2-5-45-27-31-23(30-13-7-10(13)9-3-4-11(28)12(29)6-9)16-24(32-27)35(34-33-16)14-8-15(18(37)17(14)36)43-26-21(40)19(38)20(39)22(44-26)25(41)42/h3-4,6,10,13-15,17-22,26,36-40H,2,5,7-8H2,1H3,(H,41,42)(H,30,31,32)/t10-,13+,14+,15-,17-,18+,19?,20?,21?,22?,26?/m0/s1
InChIKey
UHTYXLPFHIMWAN-XRRTYTDFSA-N
Compound name
6-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

654.19196 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.19924 226.4
[M+Na]+ 677.18118 236.0
[M-H]- 653.18468 219.7
[M+NH4]+ 672.22578 228.2
[M+K]+ 693.15512 228.7
[M+H-H2O]+ 637.18922 209.8
[M+HCOO]- 699.19016 230.0
[M+CH3COO]- 713.20581 234.0
[M+Na-2H]- 675.16663 232.2
[M]+ 654.19141 241.1
[M]- 654.19251 241.1
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.