CID 124102

Dtxsid901112081

Structural Information

Molecular Formula
C31H50O3
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(=CCC12C(C3=CC=CC=C3C(C1(O2)C)O)O)C
InChI
InChI=1S/C31H50O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24,28-29,32-33H,9-17,21H2,1-6H3
InChIKey
CBCKYHVYINCXKR-UHFFFAOYSA-N
Compound name
7a-methyl-1a-(3,7,11,15-tetramethylhexadec-2-enyl)-2,7-dihydronaphtho[2,3-b]oxirene-2,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.376 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.383276 219.4
[M+Na]+ 493.365218 222.3
[M-H]- 469.368724 220.7
[M+NH4]+ 488.409823 226.6
[M+K]+ 509.339158 218.3
[M+H-H2O]+ 453.373260 213.8
[M+HCOO]- 515.374201 225.5
[M+CH3COO]- 529.389851 241.2
[M+Na-2H]- 491.350666 215.5
[M]+ 470.37545142 226.8
[M]- 470.37654858 226.8
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.