CID 25244523

3,4-dihydroxy-5-all-trans-octaprenylbenzoate

Structural Information

Molecular Formula
C47H70O4
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)O)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+
InChIKey
ZTGCMYPRIIAXFD-LHSBZCSKSA-N
Compound name
3,4-dihydroxy-5-[(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
3
Annotation Hits

0
References

0
Patents

698.5274 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.53468 251.2
[M+Na]+ 721.51662 261.8
[M-H]- 697.52012 249.1
[M+NH4]+ 716.56122 260.7
[M+K]+ 737.49056 265.5
[M+H-H2O]+ 681.52466 253.1
[M+HCOO]- 743.52560 243.9
[M+CH3COO]- 757.54125 281.6
[M+Na-2H]- 719.50207 239.7
[M]+ 698.52685 248.0
[M]- 698.52795 248.0
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.