CID 169502152

Tricagrelor metabolite m3 (glucuronide can also be at other position)

Structural Information

Molecular Formula
C18H26N6O9S
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)N
InChI
InChI=1S/C18H26N6O9S/c1-2-3-34-18-20-14(19)7-15(21-18)24(23-22-7)5-4-6(25)8(26)12(5)32-17-11(29)9(27)10(28)13(33-17)16(30)31/h5-6,8-13,17,25-29H,2-4H2,1H3,(H,30,31)(H2,19,20,21)/t5-,6+,8-,9?,10?,11?,12+,13?,17?/m1/s1
InChIKey
UABKPRGVQBGBFG-WCWYCLLASA-N
Compound name
6-[(1S,2R,3S,5R)-5-(7-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

502.1482 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.15548 216.1
[M+Na]+ 525.13742 221.0
[M+NH4]+ 520.18202 215.4
[M+K]+ 541.11136 225.1
[M-H]- 501.14092 214.3
[M+Na-2H]- 523.12287 211.2
[M]+ 502.14765 215.7
[M]- 502.14875 215.7
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.