PubChemLite - Chatenaytrienin 3 (C37H64O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCCCC1=C[C@@H](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/h14-15,18-19,22-23,34-35H,3-13,16-17,20-21,24-33H2,1-2H3/b15-14-,19-18-,23-22-/t35-/m0/s1

InChIKey

GUVSPYLGMPIRFT-RBBHPQJLSA-N

Compound name

(2S)-4-[(11Z,15Z,19Z)-dotriaconta-11,15,19-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	254.1
[M+Na]+	563.47988	251.7
[M-H]-	539.48338	253.1
[M+NH4]+	558.52448	245.5
[M+K]+	579.45382	242.6
[M+H-H2O]+	523.48792	244.5
[M+HCOO]-	585.48886	265.8
[M+CH3COO]-	599.50451	255.9
[M+Na-2H]-	561.46533	243.9
[M]+	540.49011	264.6
[M]-	540.49121	264.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.49794

254.1

[M+Na]+

563.47988

251.7

[M-H]-

539.48338

253.1

[M+NH4]+

558.52448

245.5

[M+K]+

579.45382

242.6

[M+H-H2O]+

523.48792

244.5

[M+HCOO]-

585.48886

265.8

[M+CH3COO]-

599.50451

255.9

[M+Na-2H]-

561.46533

243.9

[M]+

540.49011

264.6

[M]-

540.49121

264.6

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

Chatenaytrienin 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe