CID 25245562

2-methoxy-6-(all-trans-heptaprenyl)phenol

Structural Information

Molecular Formula
C42H64O2
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)OC)O)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C42H64O2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)31-32-40-29-16-30-41(44-9)42(40)43/h16-17,19,21,23,25,27,29-31,43H,10-15,18,20,22,24,26,28,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+
InChIKey
YWVPPRXIDDCHCQ-CUHBLUQCSA-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-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

600.49066 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.49794 239.4
[M+Na]+ 623.47988 252.0
[M-H]- 599.48338 233.8
[M+NH4]+ 618.52448 248.1
[M+K]+ 639.45382 252.9
[M+H-H2O]+ 583.48792 256.3
[M+HCOO]- 645.48886 240.2
[M+CH3COO]- 659.50451 267.6
[M+Na-2H]- 621.46533 229.6
[M]+ 600.49011 238.4
[M]- 600.49121 238.4
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.