Tricagrelor metabolite m1 (C14H22N6O5S)

Structural Information

Molecular Formula

SMILES

CCC(O)SC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N

InChI

InChI=1S/C14H22N6O5S/c1-2-8(22)26-14-16-12(15)9-13(17-14)20(19-18-9)6-5-7(25-4-3-21)11(24)10(6)23/h6-8,10-11,21-24H,2-5H2,1H3,(H2,15,16,17)/t6-,7+,8?,10+,11-/m1/s1

InChIKey

APXMZZAVLHBTBS-AVANMRBUSA-N

Compound name

(1S,2S,3R,5S)-3-[7-amino-5-(1-hydroxypropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

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]+	387.144516	184.8
[M+Na]+	409.126458	193.0
[M-H]-	385.129964	182.6
[M+NH4]+	404.171063	192.5
[M+K]+	425.100398	188.4
[M+H-H2O]+	369.134500	178.2
[M+HCOO]-	431.135441	192.3
[M+CH3COO]-	445.151091	212.4
[M+Na-2H]-	407.111906	180.9
[M]+	386.13669142	188.3
[M]-	386.13778858	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.144516

184.8

[M+Na]+

409.126458

193.0

[M-H]-

385.129964

182.6

[M+NH4]+

404.171063

192.5

[M+K]+

425.100398

188.4

[M+H-H2O]+

369.134500

178.2

[M+HCOO]-

431.135441

192.3

[M+CH3COO]-

445.151091

212.4

[M+Na-2H]-

407.111906

180.9

[M]+

386.13669142

188.3

[M]-

386.13778858

188.3

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

Tricagrelor metabolite m1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe