CID 169502161

Tricagrelor metabolite m6 (glucuronide can also be at other two hydroxys)

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
1
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 206.4
[M+Na]+ 677.18118 211.4
[M+NH4]+ 672.22578 208.8
[M+K]+ 693.15512 213.9
[M-H]- 653.18468 203.1
[M+Na-2H]- 675.16663 218.1
[M]+ 654.19141 206.7
[M]- 654.19251 206.7
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.