PubChemLite - (5s)-3-(11z,15z)-11,15-dotriacontadien-1-yl-5-methyl-2(5h)-furanone (C37H66O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCC1=C[C@@H](OC1=O)C

InChI

InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h18-19,22-23,34-35H,3-17,20-21,24-33H2,1-2H3/b19-18-,23-22-/t35-/m0/s1

InChIKey

YNPRPJJXZAYRPA-MROWCJNISA-N

Compound name

(2S)-4-[(11Z,15Z)-dotriaconta-11,15-dienyl]-2-methyl-2H-furan-5-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]+	543.51358	255.5
[M+Na]+	565.49552	252.7
[M-H]-	541.49902	254.4
[M+NH4]+	560.54012	247.4
[M+K]+	581.46946	244.2
[M+H-H2O]+	525.50356	245.7
[M+HCOO]-	587.50450	267.1
[M+CH3COO]-	601.52015	257.2
[M+Na-2H]-	563.48097	245.2
[M]+	542.50575	266.7
[M]-	542.50685	266.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.51358

255.5

[M+Na]+

565.49552

252.7

[M-H]-

541.49902

254.4

[M+NH4]+

560.54012

247.4

[M+K]+

581.46946

244.2

[M+H-H2O]+

525.50356

245.7

[M+HCOO]-

587.50450

267.1

[M+CH3COO]-

601.52015

257.2

[M+Na-2H]-

563.48097

245.2

[M]+

542.50575

266.7

[M]-

542.50685

266.7

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

(5s)-3-(11z,15z)-11,15-dotriacontadien-1-yl-5-methyl-2(5h)-furanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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