PubChemLite - Hericenone c (C35H54O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC

InChI

InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3/b28-20+

InChIKey

OGYBKWUOLWCQDS-VFCFBJKWSA-N

Compound name

[4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate

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]+	571.39928	234.4
[M+Na]+	593.38122	242.9
[M-H]-	569.38472	228.4
[M+NH4]+	588.42582	241.1
[M+K]+	609.35516	240.9
[M+H-H2O]+	553.38926	236.9
[M+HCOO]-	615.39020	243.3
[M+CH3COO]-	629.40585	259.7
[M+Na-2H]-	591.36667	222.4
[M]+	570.39145	234.0
[M]-	570.39255	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.39928

234.4

[M+Na]+

593.38122

242.9

[M-H]-

569.38472

228.4

[M+NH4]+

588.42582

241.1

[M+K]+

609.35516

240.9

[M+H-H2O]+

553.38926

236.9

[M+HCOO]-

615.39020

243.3

[M+CH3COO]-

629.40585

259.7

[M+Na-2H]-

591.36667

222.4

[M]+

570.39145

234.0

[M]-

570.39255

234.0

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

Hericenone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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