PubChemLite - Muscanone (C34H50O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCC(C)CCCCCCC(C)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O

InChI

InChI=1S/C34H50O6/c1-5-23(2)13-10-8-11-15-24(3)14-9-6-7-12-16-25(4)39-34-32(38)31-29(37)21-28(36)22-30(31)40-33(34)26-17-19-27(35)20-18-26/h17-25,33-37H,5-16H2,1-4H3

InChIKey

ILVMIKCIKCNGTE-UHFFFAOYSA-N

Compound name

3-(9,15-dimethylheptadecan-2-yloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

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]+	555.36798	245.7
[M+Na]+	577.34992	245.1
[M-H]-	553.35342	247.1
[M+NH4]+	572.39452	247.6
[M+K]+	593.32386	241.2
[M+H-H2O]+	537.35796	235.6
[M+HCOO]-	599.35890	252.3
[M+CH3COO]-	613.37455	254.3
[M+Na-2H]-	575.33537	236.5
[M]+	554.36015	250.8
[M]-	554.36125	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.36798

245.7

[M+Na]+

577.34992

245.1

[M-H]-

553.35342

247.1

[M+NH4]+

572.39452

247.6

[M+K]+

593.32386

241.2

[M+H-H2O]+

537.35796

235.6

[M+HCOO]-

599.35890

252.3

[M+CH3COO]-

613.37455

254.3

[M+Na-2H]-

575.33537

236.5

[M]+

554.36015

250.8

[M]-

554.36125

250.8

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

Muscanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe