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]+ 471.38328 219.4
[M+Na]+ 493.36522 222.3
[M-H]- 469.36872 220.7
[M+NH4]+ 488.40982 226.6
[M+K]+ 509.33916 218.3
[M+H-H2O]+ 453.37326 213.8
[M+HCOO]- 515.37420 225.5
[M+CH3COO]- 529.38985 241.2
[M+Na-2H]- 491.35067 215.5
[M]+ 470.37545 226.8
[M]- 470.37655 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.