CID 5272126

115365-27-0

Structural Information

Molecular Formula
C13H18ClN2O9P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCCl)COP(=O)(CC(=O)O)O)O
InChI
InChI=1S/C13H18ClN2O9P/c14-2-1-7-4-16(13(21)15-12(7)20)10-3-8(17)9(25-10)5-24-26(22,23)6-11(18)19/h4,8-10,17H,1-3,5-6H2,(H,18,19)(H,22,23)(H,15,20,21)/t8-,9+,10+/m0/s1
InChIKey
OLKRUBDTCFHTEF-IVZWLZJFSA-N
Compound name
2-[[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.04385 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.05113 182.0
[M+Na]+ 435.03307 188.5
[M-H]- 411.03657 181.3
[M+NH4]+ 430.07767 188.8
[M+K]+ 451.00701 186.4
[M+H-H2O]+ 395.04111 173.6
[M+HCOO]- 457.04205 195.2
[M+CH3COO]- 471.05770 211.3
[M+Na-2H]- 433.01852 179.7
[M]+ 412.04330 186.5
[M]- 412.04440 186.5
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.