CID 5743119

2(1h)-pyrimidinone, 4-amino-1-[(1r,4s)-4-(hydroxymethyl)-3-methyl-4-phenyl-2-cyclopenten-1-yl]-

Structural Information

Molecular Formula
C17H19N3O2
SMILES
CC1=C[C@@H](C[C@@]1(CO)C2=CC=CC=C2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C17H19N3O2/c1-12-9-14(20-8-7-15(18)19-16(20)22)10-17(12,11-21)13-5-3-2-4-6-13/h2-9,14,21H,10-11H2,1H3,(H2,18,19,22)/t14-,17-/m0/s1
InChIKey
QSSVGKRETIWBAQ-YOEHRIQHSA-N
Compound name
4-amino-1-[(1R,4S)-4-(hydroxymethyl)-3-methyl-4-phenylcyclopent-2-en-1-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.14774 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.15502 168.6
[M+Na]+ 320.13696 177.7
[M-H]- 296.14046 175.0
[M+NH4]+ 315.18156 183.8
[M+K]+ 336.11090 172.0
[M+H-H2O]+ 280.14500 159.7
[M+HCOO]- 342.14594 189.6
[M+CH3COO]- 356.16159 179.9
[M+Na-2H]- 318.12241 171.2
[M]+ 297.14719 167.2
[M]- 297.14829 167.2
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.