CID 3009343

Dap-azt-glc

Structural Information

Molecular Formula
C33H47N6O15P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCCCCCCCOCC(=O)C3=CC=CC(=N3)C(=O)C)OC[C@@H]4[C@H]([C@@H]([C@H](C(O4)O)O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C33H47N6O15P/c1-19-15-39(33(47)36-31(19)45)27-14-23(37-38-34)25(53-27)17-51-55(48,52-18-26-28(42)29(43)30(44)32(46)54-26)50-13-8-6-4-3-5-7-12-49-16-24(41)22-11-9-10-21(35-22)20(2)40/h9-11,15,23,25-30,32,42-44,46H,3-8,12-14,16-18H2,1-2H3,(H,36,45,47)/t23-,25+,26+,27+,28+,29-,30+,32?,55?/m0/s1
InChIKey
WBPAFCZFBKATKN-MSTMMXOUSA-N
Compound name
8-[2-(6-acetylpyridin-2-yl)-2-oxoethoxy]octyl [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.2837 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.29098 262.3
[M+Na]+ 821.27292 264.4
[M-H]- 797.27642 260.0
[M+NH4]+ 816.31752 263.7
[M+K]+ 837.24686 258.9
[M+H-H2O]+ 781.28096 249.5
[M+HCOO]- 843.28190 264.9
[M+CH3COO]- 857.29755 290.8
[M+Na-2H]- 819.25837 284.5
[M]+ 798.28315 282.0
[M]- 798.28425 282.0
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.