PubChemLite - Chatenaytrienin 4 (C37H64O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC/C=C\CC/C=C/CC/C=C/CCCCCCCCCCCCC1=CC(OC1=O)C

InChI

InChI=1S/C37H64O2/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/h12-13,16-17,20-21,34-35H,3-11,14-15,18-19,22-33H2,1-2H3/b13-12-,17-16+,21-20+

InChIKey

BOWRZSGIKPRYCT-FEBUJWIGSA-N

Compound name

4-[(13E,17E,21Z)-dotriaconta-13,17,21-trienyl]-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]+	541.49794	253.8
[M+Na]+	563.47988	259.4
[M+NH4]+	558.52448	237.0
[M+K]+	579.45382	241.7
[M-H]-	539.48338	223.5
[M+Na-2H]-	561.46533	250.1
[M]+	540.49011	254.3
[M]-	540.49121	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.49794

253.8

[M+Na]+

563.47988

259.4

[M+NH4]+

558.52448

237.0

[M+K]+

579.45382

241.7

[M-H]-

539.48338

223.5

[M+Na-2H]-

561.46533

250.1

[M]+

540.49011

254.3

[M]-

540.49121

254.3

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

Chatenaytrienin 4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe