PubChemLite - Hericenone g (C37H58O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H58O6/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/h24-25,27H,6-23,26,28H2,1-5H3

InChIKey

GGXBOOLRGQUWIV-UHFFFAOYSA-N

Compound name

[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl 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]+	599.43062	257.9
[M+Na]+	621.41256	256.8
[M-H]-	597.41606	258.6
[M+NH4]+	616.45716	262.2
[M+K]+	637.38650	252.7
[M+H-H2O]+	581.42060	248.5
[M+HCOO]-	643.42154	267.5
[M+CH3COO]-	657.43719	266.6
[M+Na-2H]-	619.39801	249.3
[M]+	598.42279	269.6
[M]-	598.42389	269.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.43062

257.9

[M+Na]+

621.41256

256.8

[M-H]-

597.41606

258.6

[M+NH4]+

616.45716

262.2

[M+K]+

637.38650

252.7

[M+H-H2O]+

581.42060

248.5

[M+HCOO]-

643.42154

267.5

[M+CH3COO]-

657.43719

266.6

[M+Na-2H]-

619.39801

249.3

[M]+

598.42279

269.6

[M]-

598.42389

269.6

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

Hericenone g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe