PubChemLite - Hericenone f (C35H54O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC

InChI

InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(38)40-26-28-23-32(39-5)30-20-21-35(4,24-29(37)22-27(2)3)41-34(30)31(28)25-36/h22-23,25H,6-21,24,26H2,1-5H3

InChIKey

ACYSSVIUKOTZQD-UHFFFAOYSA-N

Compound name

[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]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	247.2
[M+Na]+	593.38122	253.9
[M+NH4]+	588.42582	246.0
[M+K]+	609.35516	244.6
[M-H]-	569.38472	247.0
[M+Na-2H]-	591.36667	245.3
[M]+	570.39145	247.8
[M]-	570.39255	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.39928

247.2

[M+Na]+

593.38122

253.9

[M+NH4]+

588.42582

246.0

[M+K]+

609.35516

244.6

[M-H]-

569.38472

247.0

[M+Na-2H]-

591.36667

245.3

[M]+

570.39145

247.8

[M]-

570.39255

247.8

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

Hericenone f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe