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]+ 655.199236 226.4
[M+Na]+ 677.181178 236.0
[M-H]- 653.184684 219.7
[M+NH4]+ 672.225783 228.2
[M+K]+ 693.155118 228.7
[M+H-H2O]+ 637.189220 209.8
[M+HCOO]- 699.190161 230.0
[M+CH3COO]- 713.205811 234.0
[M+Na-2H]- 675.166626 232.2
[M]+ 654.19141142 241.1
[M]- 654.19250858 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

literature stripe

Patent stripe

No patent data available for this compound.