CID 168010356

Aplysiaenal

Structural Information

Molecular Formula
C16H22O3
SMILES
C[C@@H](CC[C@@H](C1=CC(=CC=C1)O)OC)/C=C(\C)/C=O
InChI
InChI=1S/C16H22O3/c1-12(9-13(2)11-17)7-8-16(19-3)14-5-4-6-15(18)10-14/h4-6,9-12,16,18H,7-8H2,1-3H3/b13-9+/t12-,16-/m0/s1
InChIKey
RWVCAAUWOOPGHR-TUIOYCCPSA-N
Compound name
(E,4S,7S)-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylhept-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.1569 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.164176 163.9
[M+Na]+ 285.146118 168.6
[M-H]- 261.149624 165.4
[M+NH4]+ 280.190723 179.8
[M+K]+ 301.120058 165.9
[M+H-H2O]+ 245.154160 157.4
[M+HCOO]- 307.155101 182.7
[M+CH3COO]- 321.170751 197.2
[M+Na-2H]- 283.131566 163.4
[M]+ 262.15635142 165.8
[M]- 262.15744858 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.