3,7,11,15-tetramethyl-2-hexadecen-1-yl (9z,12z)-9,12-octadecadienoate (C38H70O2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C

InChI

InChI=1S/C38H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h11-12,14-15,32,34-36H,7-10,13,16-31,33H2,1-6H3/b12-11-,15-14-,37-32?

InChIKey

AZVBWBSWMFXNTB-FPYNWASBSA-N

Compound name

3,7,11,15-tetramethylhexadec-2-enyl (9Z,12Z)-octadeca-9,12-dienoate

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]+	559.544876	251.0
[M+Na]+	581.526818	260.0
[M-H]-	557.530324	239.3
[M+NH4]+	576.571423	256.8
[M+K]+	597.500758	262.7
[M+H-H2O]+	541.534860	252.9
[M+HCOO]-	603.535801	250.7
[M+CH3COO]-	617.551451	262.9
[M+Na-2H]-	579.512266	238.1
[M]+	558.53705142	251.4
[M]-	558.53814858	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.544876

251.0

[M+Na]+

581.526818

260.0

[M-H]-

557.530324

239.3

[M+NH4]+

576.571423

256.8

[M+K]+

597.500758

262.7

[M+H-H2O]+

541.534860

252.9

[M+HCOO]-

603.535801

250.7

[M+CH3COO]-

617.551451

262.9

[M+Na-2H]-

579.512266

238.1

[M]+

558.53705142

251.4

[M]-

558.53814858

251.4

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

3,7,11,15-tetramethyl-2-hexadecen-1-yl (9z,12z)-9,12-octadecadienoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe