PubChemLite - 55726-27-7 (C36H58O3)

Structural Information

Molecular Formula

SMILES

CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC

InChI

InChI=1S/C36H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20H,3-4,9-10,15-16,21-34H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+

InChIKey

FPWRACULEOPBSB-NWUVBWGCSA-N

Compound name

[(9E,12E,15E)-octadeca-9,12,15-trienoyl] (9E,12E,15E)-octadeca-9,12,15-trienoate

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]+	539.44588	241.1
[M+Na]+	561.42782	250.8
[M-H]-	537.43132	229.4
[M+NH4]+	556.47242	244.2
[M+K]+	577.40176	249.2
[M+H-H2O]+	521.43586	241.8
[M+HCOO]-	583.43680	252.0
[M+CH3COO]-	597.45245	251.7
[M+Na-2H]-	559.41327	228.6
[M]+	538.43805	240.6
[M]-	538.43915	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.44588

241.1

[M+Na]+

561.42782

250.8

[M-H]-

537.43132

229.4

[M+NH4]+

556.47242

244.2

[M+K]+

577.40176

249.2

[M+H-H2O]+

521.43586

241.8

[M+HCOO]-

583.43680

252.0

[M+CH3COO]-

597.45245

251.7

[M+Na-2H]-

559.41327

228.6

[M]+

538.43805

240.6

[M]-

538.43915

240.6

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

55726-27-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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