CID 503716

Hexadecyl 6-.alpha. and -.beta.-d-glucopyranosyl 3'-azido-3'-deoxy-5'-thymidinyl phosphate

Structural Information

Molecular Formula
C32H56N5O12P
SMILES
CCCCCCCCCCCCCCCCOP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O
InChI
InChI=1S/C32H56N5O12P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-45-50(44,47-21-25-27(38)28(39)29(40)31(42)49-25)46-20-24-23(35-36-33)18-26(48-24)37-19-22(2)30(41)34-32(37)43/h19,23-29,31,38-40,42H,3-18,20-21H2,1-2H3,(H,34,41,43)/t23-,24+,25+,26+,27+,28-,29+,31?,50?/m0/s1
InChIKey
FRJDGOLIAMLJSO-ORGDEWOSSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

733.36633 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.37361 261.0
[M+Na]+ 756.35555 263.4
[M-H]- 732.35905 257.0
[M+NH4]+ 751.40015 262.0
[M+K]+ 772.32949 260.2
[M+H-H2O]+ 716.36359 249.5
[M+HCOO]- 778.36453 263.3
[M+CH3COO]- 792.38018 280.1
[M+Na-2H]- 754.34100 284.0
[M]+ 733.36578 275.1
[M]- 733.36688 275.1
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.