CID 25244704

3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate

Structural Information

Molecular Formula
C48H72O4
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)OC)O)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+
InChIKey
DZWHYPVPTJPQQX-MYCGWMCTSA-N
Compound name
4-hydroxy-3-methoxy-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

712.5431 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.55038 256.5
[M+Na]+ 735.53232 268.0
[M-H]- 711.53582 254.5
[M+NH4]+ 730.57692 268.3
[M+K]+ 751.50626 272.0
[M+H-H2O]+ 695.54036 259.5
[M+HCOO]- 757.54130 250.4
[M+CH3COO]- 771.55695 286.3
[M+Na-2H]- 733.51777 245.3
[M]+ 712.54255 254.7
[M]- 712.54365 254.7
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.