CID 50986072

6-methoxy-3-methyl-2-heptaprenyl-1,4-benzoquinol

Structural Information

Molecular Formula
C43H66O3
SMILES
CC1=C(C(=C(C=C1O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C43H66O3/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-40-39(9)41(44)31-42(46-10)43(40)45/h17,19,21,23,25,27,29,31,44-45H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+
InChIKey
ROHKDMWQXDHLDY-HOHOQCMASA-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]-5-methoxy-2-methylbenzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

630.5012 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.50848 246.0
[M+Na]+ 653.49042 256.6
[M-H]- 629.49392 241.2
[M+NH4]+ 648.53502 253.6
[M+K]+ 669.46436 258.8
[M+H-H2O]+ 613.49846 247.9
[M+HCOO]- 675.49940 245.0
[M+CH3COO]- 689.51505 272.7
[M+Na-2H]- 651.47587 234.5
[M]+ 630.50065 243.7
[M]- 630.50175 243.7
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.