CID 25244798

3-heptaprenyl-4-hydroxybenzoate

Structural Information

Molecular Formula
C42H62O3
SMILES
CC(=CCC/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
InChI
InChI=1S/C42H62O3/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42(44)45)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,43H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,44,45)/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+
InChIKey
PEMFGDIFKKXFRG-PYHSYOTJSA-N
Compound name
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-4-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

614.4699 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.47718 236.7
[M+Na]+ 637.45912 248.8
[M-H]- 613.46262 233.5
[M+NH4]+ 632.50372 245.7
[M+K]+ 653.43306 249.9
[M+H-H2O]+ 597.46716 239.7
[M+HCOO]- 659.46810 234.3
[M+CH3COO]- 673.48375 267.4
[M+Na-2H]- 635.44457 227.1
[M]+ 614.46935 234.5
[M]- 614.47045 234.5
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.