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 264.0
[M+Na]+ 653.49042 265.8
[M+NH4]+ 648.53502 264.0
[M+K]+ 669.46436 264.5
[M-H]- 629.49392 256.2
[M+Na-2H]- 651.47587 264.0
[M]+ 630.50065 261.8
[M]- 630.50175 261.8
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.