CID 11953837

[({[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[(6e)-3,7,11-trimethyldodeca-6,10-dien-1-yl]oxy})phosphinic acid

Structural Information

Molecular Formula
C23H43NO12P2
SMILES
CC(CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
InChI
InChI=1S/C23H43NO12P2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-33-37(29,30)36-38(31,32)35-23-20(24-18(5)26)22(28)21(27)19(14-25)34-23/h8,10,17,19-23,25,27-28H,6-7,9,11-14H2,1-5H3,(H,24,26)(H,29,30)(H,31,32)/b16-10+/t17?,19-,20-,21-,22-,23+/m1/s1
InChIKey
OZGJPDIBINDRGZ-GKXPKBPWSA-N
Compound name
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E)-3,7,11-trimethyldodeca-6,10-dienoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

587.2261 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.23338 227.9
[M+Na]+ 610.21532 230.2
[M-H]- 586.21882 234.0
[M+NH4]+ 605.25992 232.8
[M+K]+ 626.18926 224.7
[M+H-H2O]+ 570.22336 210.9
[M+HCOO]- 632.22430 237.8
[M+CH3COO]- 646.23995 252.6
[M+Na-2H]- 608.20077 209.9
[M]+ 587.22555 222.9
[M]- 587.22665 222.9
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.