CID 169502256

Tricagrelor metabolite m9

Structural Information

Molecular Formula
C29H36F2N6O10S
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[C@@H]5C[C@H]5C6=CC(=C(C=C6)F)F
InChI
InChI=1S/C29H36F2N6O10S/c1-2-7-48-29-33-25(32-15-9-12(15)11-3-4-13(30)14(31)8-11)18-26(34-29)37(36-35-18)16-10-17(20(39)19(16)38)45-5-6-46-28-23(42)21(40)22(41)24(47-28)27(43)44/h3-4,8,12,15-17,19-24,28,38-42H,2,5-7,9-10H2,1H3,(H,43,44)(H,32,33,34)/t12-,15+,16+,17-,19-,20+,21?,22?,23?,24?,28?/m0/s1
InChIKey
YWLWHAOSYOZHJB-SNDAJLDCSA-N
Compound name
6-[2-[(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]oxyethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

698.21814 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.225416 233.7
[M+Na]+ 721.207358 243.1
[M-H]- 697.210864 227.0
[M+NH4]+ 716.251963 235.4
[M+K]+ 737.181298 235.5
[M+H-H2O]+ 681.215400 217.1
[M+HCOO]- 743.216341 237.1
[M+CH3COO]- 757.231991 240.8
[M+Na-2H]- 719.192806 239.4
[M]+ 698.21759142 247.8
[M]- 698.21868858 247.8
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.