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]+ 699.22542 233.7
[M+Na]+ 721.20736 243.1
[M-H]- 697.21086 227.0
[M+NH4]+ 716.25196 235.4
[M+K]+ 737.18130 235.5
[M+H-H2O]+ 681.21540 217.1
[M+HCOO]- 743.21634 237.1
[M+CH3COO]- 757.23199 240.8
[M+Na-2H]- 719.19281 239.4
[M]+ 698.21759 247.8
[M]- 698.21869 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.