CID 514228

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [3-(dodecanoylamino)-2-octoxy-propyl] hydrogen phosphate

Structural Information

Molecular Formula
C33H59N6O9P
SMILES
CCCCCCCCCCCC(=O)NCC(COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OCCCCCCCC
InChI
InChI=1S/C33H59N6O9P/c1-4-6-8-10-12-13-14-15-17-19-30(40)35-22-27(45-20-18-16-11-9-7-5-2)24-46-49(43,44)47-25-29-28(37-38-34)21-31(48-29)39-23-26(3)32(41)36-33(39)42/h23,27-29,31H,4-22,24-25H2,1-3H3,(H,35,40)(H,43,44)(H,36,41,42)/t27?,28-,29+,31+/m0/s1
InChIKey
REJGFZMNVYFTOY-NIVBRBIASA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [3-(dodecanoylamino)-2-octoxypropyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.40814 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.41542 274.2
[M+Na]+ 737.39736 289.0
[M-H]- 713.40086 280.7
[M+NH4]+ 732.44196 283.6
[M+K]+ 753.37130 279.4
[M+H-H2O]+ 697.40540 261.0
[M+HCOO]- 759.40634 293.6
[M+CH3COO]- 773.42199 283.0
[M+Na-2H]- 735.38281 257.1
[M]+ 714.40759 264.5
[M]- 714.40869 264.5
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.