PubChemLite - 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]+	382.13323	182.7
[M+Na]+	404.11517	194.2
[M+NH4]+	399.15977	190.7
[M+K]+	420.08911	190.6
[M-H]-	380.11867	185.4
[M+Na-2H]-	402.10062	189.6
[M]+	381.12540	185.5
[M]-	381.12650	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.13323

182.7

[M+Na]+

404.11517

194.2

[M+NH4]+

399.15977

190.7

[M+K]+

420.08911

190.6

[M-H]-

380.11867

185.4

[M+Na-2H]-

402.10062

189.6

[M]+

381.12540

185.5

[M]-

381.12650

185.5

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

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