CID 3010239

2',3'-dideoxy-2',3'-didehydrothymidine 5'-(ethyl)(phenylethylaminocarbonyl)phosphonate

Structural Information

Molecular Formula
C21H26N3O7P
SMILES
CCOP(=O)(C(=O)NCCC1=CC=CC=C1)OC[C@@H]2C=C[C@@H](O2)N3C=C(C(=O)NC3=O)C
InChI
InChI=1S/C21H26N3O7P/c1-3-29-32(28,21(27)22-12-11-16-7-5-4-6-8-16)30-14-17-9-10-18(31-17)24-13-15(2)19(25)23-20(24)26/h4-10,13,17-18H,3,11-12,14H2,1-2H3,(H,22,27)(H,23,25,26)/t17-,18+,32?/m0/s1
InChIKey
FDMOYURKVGUXMH-MCGNHJPRSA-N
Compound name
1-[ethoxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]-N-(2-phenylethyl)formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.15085 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.15813 206.4
[M+Na]+ 486.14007 210.6
[M-H]- 462.14357 211.8
[M+NH4]+ 481.18467 211.0
[M+K]+ 502.11401 208.9
[M+H-H2O]+ 446.14811 193.7
[M+HCOO]- 508.14905 228.9
[M+CH3COO]- 522.16470 231.9
[M+Na-2H]- 484.12552 204.6
[M]+ 463.15030 211.2
[M]- 463.15140 211.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.