CID 12444628

Dtxsid501229816

Structural Information

Molecular Formula

C₂₁H₃₂O₂

SMILES

CCC/C=C\C/C=C\CCCCCCCC1=C(C(=CC=C1)O)O

InChI

InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4-,8-7-

InChIKey

RMTXUPIIESNLPW-UTOQUPLUSA-N

Compound name

3-[(8Z,11Z)-pentadeca-8,11-dienyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 4889
Patents: 316.24023 Da
Monoisotopic Mass: 7.4
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]+	317.24751	182.8
[M+Na]+	339.22945	186.7
[M-H]-	315.23295	182.1
[M+NH4]+	334.27405	196.4
[M+K]+	355.20339	179.9
[M+H-H2O]+	299.23749	175.7
[M+HCOO]-	361.23843	201.1
[M+CH3COO]-	375.25408	205.6
[M+Na-2H]-	337.21490	182.2
[M]+	316.23968	185.4
[M]-	316.24078	185.4

Literature stripe

literature stripe

Patent stripe

patents stripe