CID 49859693

Schembl17943716

Structural Information

Molecular Formula
C31H50O2
SMILES
CC1=C(C(C2=CC=CC=C2C1O)O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C31H50O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,30-33H,9-17,21H2,1-6H3/b25-20+
InChIKey
QCSGFVIGSQVCCX-LKUDQCMESA-N
Compound name
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-1,4-dihydronaphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

454.38107 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.38835 224.8
[M+Na]+ 477.37029 224.8
[M-H]- 453.37379 223.7
[M+NH4]+ 472.41489 233.6
[M+K]+ 493.34423 218.4
[M+H-H2O]+ 437.37833 216.9
[M+HCOO]- 499.37927 233.5
[M+CH3COO]- 513.39492 240.3
[M+Na-2H]- 475.35574 214.9
[M]+ 454.38052 227.0
[M]- 454.38162 227.0
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

patents stripe