CID 493840

1-(3-deoxy-2-o,4-c-methylene-5-o-(phenoxy-(1-methoxycarbonyl)ethylamino)phosphoryl)-.beta.-d-erythro-pentofuranosyl)thymine

Structural Information

Molecular Formula
C21H26N3O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3CC(O2)(CO3)COP(=O)(NC(C)C(=O)OC)OC4=CC=CC=C4
InChI
InChI=1S/C21H26N3O9P/c1-13-10-24(20(27)22-17(13)25)18-16-9-21(32-18,11-30-16)12-31-34(28,23-14(2)19(26)29-3)33-15-7-5-4-6-8-15/h4-8,10,14,16,18H,9,11-12H2,1-3H3,(H,23,28)(H,22,25,27)/t14?,16-,18-,21?,34?/m1/s1
InChIKey
PGEZGBXZZWUNTJ-CDEGYYEPSA-N
Compound name
methyl 2-[[[(3R,4R)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.14066 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.14794 206.2
[M+Na]+ 518.12988 209.8
[M-H]- 494.13338 212.0
[M+NH4]+ 513.17448 213.3
[M+K]+ 534.10382 212.2
[M+H-H2O]+ 478.13792 197.1
[M+HCOO]- 540.13886 224.5
[M+CH3COO]- 554.15451 237.2
[M+Na-2H]- 516.11533 206.5
[M]+ 495.14011 213.2
[M]- 495.14121 213.2
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.