CID 13845892

Irisresorcinol

Structural Information

Molecular Formula

C₂₃H₃₈O₂

SMILES

CCCCCC/C=C/CCCCCCCCCC1=CC(=CC(=C1)O)O

InChI

InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h7-8,18-20,24-25H,2-6,9-17H2,1H3/b8-7+

InChIKey

VBBLHZOJAWSCSP-BQYQJAHWSA-N

Compound name

5-[(E)-heptadec-10-enyl]benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 33
Patents: 346.28717 Da
Monoisotopic Mass: 9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.29445	192.9
[M+Na]+	369.27639	195.5
[M-H]-	345.27989	191.7
[M+NH4]+	364.32099	205.2
[M+K]+	385.25033	188.8
[M+H-H2O]+	329.28443	185.2
[M+HCOO]-	391.28537	210.3
[M+CH3COO]-	405.30102	213.0
[M+Na-2H]-	367.26184	191.2
[M]+	346.28662	197.0
[M]-	346.28772	197.0

Literature stripe

literature stripe

Patent stripe

patents stripe