Tricagrelor metabolite m4 (C20H30N6O10S)

Structural Information

Molecular Formula

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

InChI

InChI=1S/C20H30N6O10S/c1-2-5-37-20-22-16(21)9-17(23-20)26(25-24-9)7-6-8(11(28)10(7)27)34-3-4-35-19-14(31)12(29)13(30)15(36-19)18(32)33/h7-8,10-15,19,27-31H,2-6H2,1H3,(H,32,33)(H2,21,22,23)/t7-,8+,10+,11-,12?,13?,14?,15?,19?/m1/s1

InChIKey

CUKVWGRPHNPILX-KXHPMJNSSA-N

Compound name

6-[2-[(1S,2S,3S,4R)-4-(7-amino-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyethoxy]-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]+	547.181716	221.3
[M+Na]+	569.163658	225.8
[M-H]-	545.167164	211.1
[M+NH4]+	564.208263	220.8
[M+K]+	585.137598	222.5
[M+H-H2O]+	529.171700	206.9
[M+HCOO]-	591.172641	222.7
[M+CH3COO]-	605.188291	242.1
[M+Na-2H]-	567.149106	222.2
[M]+	546.17389142	228.7
[M]-	546.17498858	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.181716

221.3

[M+Na]+

569.163658

225.8

[M-H]-

545.167164

211.1

[M+NH4]+

564.208263

220.8

[M+K]+

585.137598

222.5

[M+H-H2O]+

529.171700

206.9

[M+HCOO]-

591.172641

222.7

[M+CH3COO]-

605.188291

242.1

[M+Na-2H]-

567.149106

222.2

[M]+

546.17389142

228.7

[M]-

546.17498858

228.7

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

Tricagrelor metabolite m4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe