PubChemLite - (5s)-5-methyl-3-(13z,17z)-13,17-triacontadien-1-yl-2(5h)-furanone (C35H62O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCCC1=C[C@@H](OC1=O)C

InChI

InChI=1S/C35H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,32-33H,3-13,16-17,20-31H2,1-2H3/b15-14-,19-18-/t33-/m0/s1

InChIKey

ZZXWNKPYSIVFNM-YZKHSXCESA-N

Compound name

(2S)-2-methyl-4-[(13Z,17Z)-triaconta-13,17-dienyl]-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]+	515.48228	247.1
[M+Na]+	537.46422	245.1
[M-H]-	513.46772	246.4
[M+NH4]+	532.50882	254.2
[M+K]+	553.43816	237.1
[M+H-H2O]+	497.47226	237.6
[M+HCOO]-	559.47320	262.1
[M+CH3COO]-	573.48885	251.4
[M+Na-2H]-	535.44967	237.8
[M]+	514.47445	257.6
[M]-	514.47555	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.48228

247.1

[M+Na]+

537.46422

245.1

[M-H]-

513.46772

246.4

[M+NH4]+

532.50882

254.2

[M+K]+

553.43816

237.1

[M+H-H2O]+

497.47226

237.6

[M+HCOO]-

559.47320

262.1

[M+CH3COO]-

573.48885

251.4

[M+Na-2H]-

535.44967

237.8

[M]+

514.47445

257.6

[M]-

514.47555

257.6

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

(5s)-5-methyl-3-(13z,17z)-13,17-triacontadien-1-yl-2(5h)-furanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe