Xanamem (C19H19N5O2S)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CC(C[C@@H]1N2C(=O)C3=CSC(=C3)C4=CNN=C4)(C5=NC=CC=N5)O

InChI

InChI=1S/C19H19N5O2S/c25-17(12-6-16(27-11-12)13-9-22-23-10-13)24-14-2-3-15(24)8-19(26,7-14)18-20-4-1-5-21-18/h1,4-6,9-11,14-15,26H,2-3,7-8H2,(H,22,23)/t14-,15+,19?

InChIKey

MMZFGTAMARVHAF-RTHVDDQRSA-N

Compound name

[(1R,5S)-3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

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]+	382.133226	184.3
[M+Na]+	404.115168	193.5
[M-H]-	380.118674	189.9
[M+NH4]+	399.159773	197.5
[M+K]+	420.089108	188.0
[M+H-H2O]+	364.123210	176.6
[M+HCOO]-	426.124151	193.9
[M+CH3COO]-	440.139801	193.3
[M+Na-2H]-	402.100616	181.3
[M]+	381.12540142	184.8
[M]-	381.12649858	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.133226

184.3

[M+Na]+

404.115168

193.5

[M-H]-

380.118674

189.9

[M+NH4]+

399.159773

197.5

[M+K]+

420.089108

188.0

[M+H-H2O]+

364.123210

176.6

[M+HCOO]-

426.124151

193.9

[M+CH3COO]-

440.139801

193.3

[M+Na-2H]-

402.100616

181.3

[M]+

381.12540142

184.8

[M]-

381.12649858

184.8

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

Xanamem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe