CID 169501829

Tricagrelor metabolite m4

Structural Information

Molecular Formula
C20H30N6O10S
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCOC4C(C(C(C(O4)C(=O)O)O)O)O)N
InChI
InChI=1S/C20H30N6O10S/c1-2-5-37-20-22-16(21)9-17(23-20)26(25-24-9)7-6-8(11(28)10(7)27)34-3-4-35-19-14(31)12(29)13(30)15(36-19)18(32)33/h7-8,10-15,19,27-31H,2-6H2,1H3,(H,32,33)(H2,21,22,23)/t7-,8+,10+,11-,12?,13?,14?,15?,19?/m1/s1
InChIKey
CUKVWGRPHNPILX-KXHPMJNSSA-N
Compound name
6-[2-[(1S,2S,3S,4R)-4-(7-amino-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

546.17444 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.18172 221.3
[M+Na]+ 569.16366 225.8
[M-H]- 545.16716 211.1
[M+NH4]+ 564.20826 220.8
[M+K]+ 585.13760 222.5
[M+H-H2O]+ 529.17170 206.9
[M+HCOO]- 591.17264 222.7
[M+CH3COO]- 605.18829 242.1
[M+Na-2H]- 567.14911 222.2
[M]+ 546.17389 228.7
[M]- 546.17499 228.7
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.