PubChemLite - Cetyl ricinoleate benzoate (C41H70O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)C1=CC=CC=C1

InChI

InChI=1S/C41H70O4/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-31-37-44-40(42)36-30-23-20-17-16-19-22-29-35-39(34-28-8-6-4-2)45-41(43)38-32-26-25-27-33-38/h22,25-27,29,32-33,39H,3-21,23-24,28,30-31,34-37H2,1-2H3/b29-22-/t39-/m1/s1

InChIKey

YLAIPWUZYVLXLF-SPNGBWAXSA-N

Compound name

[(Z,7R)-18-hexadecoxy-18-oxooctadec-9-en-7-yl] benzoate

Related CIDs

2D Structure

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]+	627.53468	263.2
[M+Na]+	649.51662	264.1
[M+NH4]+	644.56122	262.9
[M+K]+	665.49056	263.8
[M-H]-	625.52012	247.4
[M+Na-2H]-	647.50207	261.5
[M]+	626.52685	259.2
[M]-	626.52795	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.53468

263.2

[M+Na]+

649.51662

264.1

[M+NH4]+

644.56122

262.9

[M+K]+

665.49056

263.8

[M-H]-

625.52012

247.4

[M+Na-2H]-

647.50207

261.5

[M]+

626.52685

259.2

[M]-

626.52795

259.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cetyl ricinoleate benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe