CID 169501787

Tricagrelor metabolite m1 (hydroxy group can also be at other position)

Structural Information

Molecular Formula
C14H22N6O5S
SMILES
CCC(O)SC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N
InChI
InChI=1S/C14H22N6O5S/c1-2-8(22)26-14-16-12(15)9-13(17-14)20(19-18-9)6-5-7(25-4-3-21)11(24)10(6)23/h6-8,10-11,21-24H,2-5H2,1H3,(H2,15,16,17)/t6-,7+,8?,10+,11-/m1/s1
InChIKey
APXMZZAVLHBTBS-AVANMRBUSA-N
Compound name
(1S,2S,3R,5S)-3-[7-amino-5-(1-hydroxypropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13724 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14452 188.4
[M+Na]+ 409.12646 195.3
[M+NH4]+ 404.17106 190.7
[M+K]+ 425.10040 196.1
[M-H]- 385.12996 185.8
[M+Na-2H]- 407.11191 187.1
[M]+ 386.13669 188.3
[M]- 386.13779 188.3
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.