CID 6452135

Schembl1091606

Structural Information

Molecular Formula

C₂₄H₄₆O₆

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCOCCC(O)O)O

InChI

InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)30-24(28)19-21-29-20-18-22(25)26/h9-10,22,24-26,28H,2-8,11-21H2,1H3/b10-9-

InChIKey

PVTCPBFBMLIOTI-KTKRTIGZSA-N

Compound name

[3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] (Z)-octadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 430.32944 Da
Monoisotopic Mass: 6.4
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]+	431.336716	215.4
[M+Na]+	453.318658	219.3
[M-H]-	429.322164	205.5
[M+NH4]+	448.363263	213.7
[M+K]+	469.292598	210.0
[M+H-H2O]+	413.326700	208.0
[M+HCOO]-	475.327641	218.5
[M+CH3COO]-	489.343291	224.3
[M+Na-2H]-	451.304106	208.6
[M]+	430.32889142	212.9
[M]-	430.32998858	212.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe