CID 46931121

Chebi:60387

Structural Information

Molecular Formula
C70H116O7P2
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55-
InChIKey
WHKGBQNORGVQHY-OFOSNDHYSA-N
Compound name
phosphono [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46E,50E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaenyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1130.8196 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1131.826876 320.9
[M+Na]+ 1153.808818 327.8
[M-H]- 1129.812324 324.7
[M+NH4]+ 1148.853423 344.4
[M+K]+ 1169.782758 343.8
[M+H-H2O]+ 1113.816860 306.9
[M+HCOO]- 1175.817801 294.8
[M+CH3COO]- 1189.833451 345.0
[M+Na-2H]- 1151.794266 302.1
[M]+ 1130.81905142 327.9
[M]- 1130.82014858 327.9
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.