CID 468363

Ammonium-3'-deoxy-2',3'-didehydrothymidine, 5'-(hexadecyl phosphate)

Structural Information

Molecular Formula
C26H45N2O7P
SMILES
CCCCCCCCCCCCCCCCOP(=O)(O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C26H45N2O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33-36(31,32)34-21-23-17-18-24(35-23)28-20-22(2)25(29)27-26(28)30/h17-18,20,23-24H,3-16,19,21H2,1-2H3,(H,31,32)(H,27,29,30)/t23-,24+/m0/s1
InChIKey
CVANKHGHDKEDOL-BJKOFHAPSA-N
Compound name
hexadecyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.29645 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.30373 233.5
[M+Na]+ 551.28567 235.0
[M-H]- 527.28917 232.6
[M+NH4]+ 546.33027 235.9
[M+K]+ 567.25961 231.5
[M+H-H2O]+ 511.29371 221.0
[M+HCOO]- 573.29465 251.4
[M+CH3COO]- 587.31030 243.0
[M+Na-2H]- 549.27112 227.3
[M]+ 528.29590 243.3
[M]- 528.29700 243.3
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.