CID 25245372

3-nonaprenyl-4,5-dihydroxybenzoate

Structural Information

Molecular Formula
C52H78O4
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)O)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+
InChIKey
FMSCZYMOUYOENK-OPSRSWOASA-N
Compound name
3,4-dihydroxy-5-[(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

0
References

0
Patents

766.59 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.59728 262.9
[M+Na]+ 789.57922 273.8
[M-H]- 765.58272 261.2
[M+NH4]+ 784.62382 274.2
[M+K]+ 805.55316 279.5
[M+H-H2O]+ 749.58726 265.0
[M+HCOO]- 811.58820 252.2
[M+CH3COO]- 825.60385 294.4
[M+Na-2H]- 787.56467 250.8
[M]+ 766.58945 260.0
[M]- 766.59055 260.0
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.