PubChemLite - Tricagrelor metabolite m3 (C18H26N6O9S)

Structural Information

Molecular Formula

SMILES

CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)N

InChI

InChI=1S/C18H26N6O9S/c1-2-3-34-18-20-14(19)7-15(21-18)24(23-22-7)5-4-6(25)8(26)12(5)32-17-11(29)9(27)10(28)13(33-17)16(30)31/h5-6,8-13,17,25-29H,2-4H2,1H3,(H,30,31)(H2,19,20,21)/t5-,6+,8-,9?,10?,11?,12+,13?,17?/m1/s1

InChIKey

UABKPRGVQBGBFG-WCWYCLLASA-N

Compound name

6-[(1S,2R,3S,5R)-5-(7-amino-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	503.15548	210.4
[M+Na]+	525.13742	215.6
[M-H]-	501.14092	209.5
[M+NH4]+	520.18202	210.2
[M+K]+	541.11136	212.9
[M+H-H2O]+	485.14546	204.6
[M+HCOO]-	547.14640	210.5
[M+CH3COO]-	561.16205	234.1
[M+Na-2H]-	523.12287	214.7
[M]+	502.14765	212.6
[M]-	502.14875	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.15548

210.4

[M+Na]+

525.13742

215.6

[M-H]-

501.14092

209.5

[M+NH4]+

520.18202

210.2

[M+K]+

541.11136

212.9

[M+H-H2O]+

485.14546

204.6

[M+HCOO]-

547.14640

210.5

[M+CH3COO]-

561.16205

234.1

[M+Na-2H]-

523.12287

214.7

[M]+

502.14765

212.6

[M]-

502.14875

212.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tricagrelor metabolite m3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe