CID 16076853

(+/-)-cis-phosphonic acid, [[[(1s,2r)-2-(4-amino-2-oxo-1(2h)-pyrimidinyl)-2-phenylcyclopropyl]methoxy]methyl]-

Structural Information

Molecular Formula
C15H18N3O5P
SMILES
C1[C@@H]([C@]1(C2=CC=CC=C2)N3C=CC(=NC3=O)N)COCP(=O)(O)O
InChI
InChI=1S/C15H18N3O5P/c16-13-6-7-18(14(19)17-13)15(11-4-2-1-3-5-11)8-12(15)9-23-10-24(20,21)22/h1-7,12H,8-10H2,(H2,16,17,19)(H2,20,21,22)/t12-,15+/m1/s1
InChIKey
NECPSLRQDSUUAJ-DOMZBBRYSA-N
Compound name
[(1S,2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-phenylcyclopropyl]methoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.09842 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10570 182.1
[M+Na]+ 374.08764 190.9
[M-H]- 350.09114 186.2
[M+NH4]+ 369.13224 188.2
[M+K]+ 390.06158 186.4
[M+H-H2O]+ 334.09568 172.2
[M+HCOO]- 396.09662 205.4
[M+CH3COO]- 410.11227 210.5
[M+Na-2H]- 372.07309 184.8
[M]+ 351.09787 185.8
[M]- 351.09897 185.8
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.