PubChemLite - Hericenone h (C37H54O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC

InChI

InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+

InChIKey

WQODVCURNLADTH-IWCZYTNJSA-N

Compound name

[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl (9E,12E)-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]+	595.39928	254.6
[M+Na]+	617.38122	254.3
[M-H]-	593.38472	255.5
[M+NH4]+	612.42582	259.1
[M+K]+	633.35516	249.0
[M+H-H2O]+	577.38926	245.5
[M+HCOO]-	639.39020	264.7
[M+CH3COO]-	653.40585	264.2
[M+Na-2H]-	615.36667	246.2
[M]+	594.39145	264.8
[M]-	594.39255	264.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.39928

254.6

[M+Na]+

617.38122

254.3

[M-H]-

593.38472

255.5

[M+NH4]+

612.42582

259.1

[M+K]+

633.35516

249.0

[M+H-H2O]+

577.38926

245.5

[M+HCOO]-

639.39020

264.7

[M+CH3COO]-

653.40585

264.2

[M+Na-2H]-

615.36667

246.2

[M]+

594.39145

264.8

[M]-

594.39255

264.8

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

Hericenone h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe