CID 9854012

Cangrelor

Structural Information

Molecular Formula
C17H25Cl2F3N5O12P3S2
SMILES
CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O
InChI
InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1
InChIKey
PAEBIVWUMLRPSK-IDTAVKCVSA-N
Compound name
[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

571
References

3340
Patents

774.9483 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.95558 225.0
[M+Na]+ 797.93752 236.6
[M-H]- 773.94102 223.0
[M+NH4]+ 792.98212 227.6
[M+K]+ 813.91146 226.4
[M+H-H2O]+ 757.94556 212.9
[M+HCOO]- 819.94650 229.7
[M+CH3COO]- 833.96215 266.2
[M+Na-2H]- 795.92297 222.3
[M]+ 774.94775 226.5
[M]- 774.94885 226.5
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

patents stripe