PubChemLite - Einecs 259-939-1 (C36H64O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCC=C1C(C(=O)O1)CCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C36H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34(36(37)38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34H,3-16,21-32H2,1-2H3/b19-17-,20-18-,35-33?

InChIKey

YOZPNLKELYIIKS-DCUHBOJDSA-N

Compound name

4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one

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]+	529.49794	248.9
[M+Na]+	551.47988	245.0
[M-H]-	527.48338	247.9
[M+NH4]+	546.52448	240.5
[M+K]+	567.45382	239.8
[M+H-H2O]+	511.48792	234.2
[M+HCOO]-	573.48886	260.3
[M+CH3COO]-	587.50451	256.4
[M+Na-2H]-	549.46533	239.6
[M]+	528.49011	267.5
[M]-	528.49121	267.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.49794

248.9

[M+Na]+

551.47988

245.0

[M-H]-

527.48338

247.9

[M+NH4]+

546.52448

240.5

[M+K]+

567.45382

239.8

[M+H-H2O]+

511.48792

234.2

[M+HCOO]-

573.48886

260.3

[M+CH3COO]-

587.50451

256.4

[M+Na-2H]-

549.46533

239.6

[M]+

528.49011

267.5

[M]-

528.49121

267.5

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

Einecs 259-939-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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