PubChemLite - 2,3-butanediol bis(9,12-octadecadienoate) (C40H70O4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(C(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)C)C

InChI

InChI=1S/C40H70O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)43-37(3)38(4)44-40(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,37-38H,5-12,17-18,23-36H2,1-4H3/b15-13+,16-14+,21-19+,22-20+

InChIKey

FRAVYFVQHSYGMX-SKHCUOGJSA-N

Compound name

3-[(9E,12E)-octadeca-9,12-dienoyl]oxybutan-2-yl (9E,12E)-octadeca-9,12-dienoate

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]+	615.53468	259.5
[M+Na]+	637.51662	267.8
[M-H]-	613.52012	248.4
[M+NH4]+	632.56122	265.9
[M+K]+	653.49056	269.8
[M+H-H2O]+	597.52466	261.0
[M+HCOO]-	659.52560	262.5
[M+CH3COO]-	673.54125	268.5
[M+Na-2H]-	635.50207	245.3
[M]+	614.52685	259.5
[M]-	614.52795	259.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.53468

259.5

[M+Na]+

637.51662

267.8

[M-H]-

613.52012

248.4

[M+NH4]+

632.56122

265.9

[M+K]+

653.49056

269.8

[M+H-H2O]+

597.52466

261.0

[M+HCOO]-

659.52560

262.5

[M+CH3COO]-

673.54125

268.5

[M+Na-2H]-

635.50207

245.3

[M]+

614.52685

259.5

[M]-

614.52795

259.5

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

2,3-butanediol bis(9,12-octadecadienoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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