CID 6443777

4-hydroxy-3-all-trans-nonaprenylbenzoate

Structural Information

Molecular Formula
C52H78O3
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/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+
InChIKey
YKKKMRBEPIZPBH-XWEAJCOCSA-N
Compound name
4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

12
Patents

750.5951 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.60238 285.2
[M+Na]+ 773.58432 288.1
[M+NH4]+ 768.62892 287.8
[M+K]+ 789.55826 288.8
[M-H]- 749.58782 280.1
[M+Na-2H]- 771.56977 285.0
[M]+ 750.59455 284.6
[M]- 750.59565 284.6
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

patents stripe