CID 6481844

5-(2-phenylethyl)-dump

Structural Information

Molecular Formula
C17H21N2O8P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCC3=CC=CC=C3)COP(=O)(O)O)O
InChI
InChI=1S/C17H21N2O8P/c20-13-8-15(27-14(13)10-26-28(23,24)25)19-9-12(16(21)18-17(19)22)7-6-11-4-2-1-3-5-11/h1-5,9,13-15,20H,6-8,10H2,(H,18,21,22)(H2,23,24,25)/t13-,14+,15+/m0/s1
InChIKey
TZXBFRXEFUKZHI-RRFJBIMHSA-N
Compound name
[(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.10355 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11083 191.1
[M+Na]+ 435.09277 196.3
[M-H]- 411.09627 193.0
[M+NH4]+ 430.13737 196.3
[M+K]+ 451.06671 194.0
[M+H-H2O]+ 395.10081 180.1
[M+HCOO]- 457.10175 208.9
[M+CH3COO]- 471.11740 213.3
[M+Na-2H]- 433.07822 189.1
[M]+ 412.10300 191.8
[M]- 412.10410 191.8
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.