CID 25245374

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

Structural Information

Molecular Formula
C42H62O4
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)O)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+
InChIKey
LIEYLSGXGOXYTD-CTBYCIIYSA-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]-4,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

630.4648 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.47208 238.8
[M+Na]+ 653.45402 249.2
[M-H]- 629.45752 236.2
[M+NH4]+ 648.49862 246.5
[M+K]+ 669.42796 250.7
[M+H-H2O]+ 613.46206 240.6
[M+HCOO]- 675.46300 234.8
[M+CH3COO]- 689.47865 268.5
[M+Na-2H]- 651.43947 228.0
[M]+ 630.46425 235.4
[M]- 630.46535 235.4
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.