PubChemLite - Mcpd dioleate (C39H71ClO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCl)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C39H71ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3/b19-17-,20-18-

InChIKey

BLQSPZHGZHJLGB-CLFAGFIQSA-N

Compound name

[3-chloro-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

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]+	639.51138	265.0
[M+Na]+	661.49332	272.0
[M-H]-	637.49682	251.7
[M+NH4]+	656.53792	269.7
[M+K]+	677.46726	274.5
[M+H-H2O]+	621.50136	266.3
[M+HCOO]-	683.50230	269.2
[M+CH3COO]-	697.51795	270.6
[M+Na-2H]-	659.47877	249.6
[M]+	638.50355	267.4
[M]-	638.50465	267.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.51138

265.0

[M+Na]+

661.49332

272.0

[M-H]-

637.49682

251.7

[M+NH4]+

656.53792

269.7

[M+K]+

677.46726

274.5

[M+H-H2O]+

621.50136

266.3

[M+HCOO]-

683.50230

269.2

[M+CH3COO]-

697.51795

270.6

[M+Na-2H]-

659.47877

249.6

[M]+

638.50355

267.4

[M]-

638.50465

267.4

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

Mcpd dioleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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