PubChemLite - 4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trien-1-yl stearate (C38H68O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C

InChI

InChI=1S/C38H68O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-38(40)41-33-24-30-36(4)28-22-26-34(2)25-21-27-35(3)29-23-31-37(5)39/h25,28-29H,6-24,26-27,30-33H2,1-5H3/b34-25+,35-29+,36-28+

InChIKey

FBDMXLPJDSJTOA-GGBBHPIZSA-N

Compound name

[(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] octadecanoate

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]+	573.52413	250.7
[M+Na]+	595.50607	259.8
[M-H]-	571.50957	240.4
[M+NH4]+	590.55067	257.7
[M+K]+	611.48001	262.1
[M+H-H2O]+	555.51411	252.9
[M+HCOO]-	617.51505	251.2
[M+CH3COO]-	631.53070	263.8
[M+Na-2H]-	593.49152	238.0
[M]+	572.51630	251.2
[M]-	572.51740	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.52413

250.7

[M+Na]+

595.50607

259.8

[M-H]-

571.50957

240.4

[M+NH4]+

590.55067

257.7

[M+K]+

611.48001

262.1

[M+H-H2O]+

555.51411

252.9

[M+HCOO]-

617.51505

251.2

[M+CH3COO]-

631.53070

263.8

[M+Na-2H]-

593.49152

238.0

[M]+

572.51630

251.2

[M]-

572.51740

251.2

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

4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trien-1-yl stearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe