CID 5481877

D4tmp derivative

Structural Information

Molecular Formula
C19H21N2O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(OC3=CC=CC=C3)O[C@@H](C)C(=O)O
InChI
InChI=1S/C19H21N2O9P/c1-12-10-21(19(25)20-17(12)22)16-9-8-15(28-16)11-27-31(26,29-13(2)18(23)24)30-14-6-4-3-5-7-14/h3-10,13,15-16H,11H2,1-2H3,(H,23,24)(H,20,22,25)/t13-,15-,16+,31?/m0/s1
InChIKey
NBVUFOOEAFKOBB-VMLRNNCUSA-N
Compound name
(2S)-2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.09848 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.10576 196.4
[M+Na]+ 475.08770 201.0
[M-H]- 451.09120 201.1
[M+NH4]+ 470.13230 200.8
[M+K]+ 491.06164 201.3
[M+H-H2O]+ 435.09574 184.7
[M+HCOO]- 497.09668 216.5
[M+CH3COO]- 511.11233 224.8
[M+Na-2H]- 473.07315 194.4
[M]+ 452.09793 201.9
[M]- 452.09903 201.9
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.