CID 467453

3'-azido-3'-deoxy-5'-o-[[(1-octadecyloxy)carbonyl]phosphinyl]thymidine

Structural Information

Molecular Formula
C29H51N6O8P
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)P(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])ON
InChI
InChI=1S/C29H51N6O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-40-29(38)44(39,43-31)41-22-25-24(33-34-30)20-26(42-25)35-21-23(2)27(36)32-28(35)37/h21,24-26H,3-20,22,31H2,1-2H3,(H,32,36,37)/t24-,25+,26+,44?/m0/s1
InChIKey
FULOXFRHTOFAQP-UWWMBCLOSA-N
Compound name
octadecyl [aminooxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.3506 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.35788 258.1
[M+Na]+ 665.33982 274.6
[M-H]- 641.34332 264.0
[M+NH4]+ 660.38442 266.6
[M+K]+ 681.31376 262.5
[M+H-H2O]+ 625.34786 245.3
[M+HCOO]- 687.34880 282.7
[M+CH3COO]- 701.36445 270.9
[M+Na-2H]- 663.32527 242.9
[M]+ 642.35005 248.0
[M]- 642.35115 248.0
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.