CID 137530063

Xanamem

Structural Information

Molecular Formula
C19H19N5O2S
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

compound 2d structure
2
Annotation Hits

2
References

37
Patents

381.12595 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13323 184.3
[M+Na]+ 404.11517 193.5
[M-H]- 380.11867 189.9
[M+NH4]+ 399.15977 197.5
[M+K]+ 420.08911 188.0
[M+H-H2O]+ 364.12321 176.6
[M+HCOO]- 426.12415 193.9
[M+CH3COO]- 440.13980 193.3
[M+Na-2H]- 402.10062 181.3
[M]+ 381.12540 184.8
[M]- 381.12650 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.