CID 5280831

3-octaprenyl-4-hydroxybenzoate

Structural Information

Molecular Formula
C47H70O3
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+
InChIKey
UTIBHEBNILDQKX-LQOKPSQISA-N
Compound name
4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

682.5325 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.53978 249.3
[M+Na]+ 705.52172 261.7
[M-H]- 681.52522 246.6
[M+NH4]+ 700.56632 260.2
[M+K]+ 721.49566 264.9
[M+H-H2O]+ 665.52976 252.5
[M+HCOO]- 727.53070 243.6
[M+CH3COO]- 741.54635 280.5
[M+Na-2H]- 703.50717 239.0
[M]+ 682.53195 247.2
[M]- 682.53305 247.2
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.