CID 50986202

2-methoxy-6-all-trans-heptaprenylhydroquinonel

Structural Information

Molecular Formula
C42H64O3
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)O)OC)O)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C42H64O3/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43)31-41(45-9)42(39)44/h16,18,20,22,24,26,28,30-31,43-44H,10-15,17,19,21,23,25,27,29H2,1-9H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+
InChIKey
WEGXYVFDOLUULO-TUUMQRACSA-N
Compound name
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-6-methoxybenzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

616.48553 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.49281 241.5
[M+Na]+ 639.47475 252.4
[M-H]- 615.47825 236.6
[M+NH4]+ 634.51935 248.8
[M+K]+ 655.44869 253.7
[M+H-H2O]+ 599.48279 243.6
[M+HCOO]- 661.48373 240.8
[M+CH3COO]- 675.49938 268.6
[M+Na-2H]- 637.46020 230.5
[M]+ 616.48498 239.2
[M]- 616.48608 239.2
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.