CID 467454

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

Structural Information

Molecular Formula
C31H55N6O8P
SMILES
CCCCCCCCCCCCCCCCCCCCOC(=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/C31H55N6O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42-31(40)46(41,45-33)43-24-27-26(35-36-32)22-28(44-27)37-23-25(2)29(38)34-30(37)39/h23,26-28H,3-22,24,33H2,1-2H3,(H,34,38,39)/t26-,27+,28+,46?/m0/s1
InChIKey
PHOJUJNSKGNTFD-YTJLKBCPSA-N
Compound name
icosyl [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

670.3819 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.38918 264.9
[M+Na]+ 693.37112 281.0
[M-H]- 669.37462 270.1
[M+NH4]+ 688.41572 273.3
[M+K]+ 709.34506 269.7
[M+H-H2O]+ 653.37916 251.8
[M+HCOO]- 715.38010 288.7
[M+CH3COO]- 729.39575 276.6
[M+Na-2H]- 691.35657 248.9
[M]+ 670.38135 254.8
[M]- 670.38245 254.8
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.