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]+ 1131.8269 320.9
[M+Na]+ 1153.8088 327.8
[M-H]- 1129.8123 324.7
[M+NH4]+ 1148.8534 344.4
[M+K]+ 1169.7828 343.8
[M+H-H2O]+ 1113.8169 306.9
[M+HCOO]- 1175.8178 294.8
[M+CH3COO]- 1189.8335 345.0
[M+Na-2H]- 1151.7943 302.1
[M]+ 1130.8191 327.9
[M]- 1130.8201 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.