PubChemLite - Hericenone d (C37H58O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h22,24,26-27,41H,6-21,23,25,28H2,1-5H3/b30-22+

InChIKey

ZTJZNRQMSBGEOJ-JBASAIQMSA-N

Compound name

[4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]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	241.2
[M+Na]+	621.41256	249.4
[M-H]-	597.41606	234.5
[M+NH4]+	616.45716	247.9
[M+K]+	637.38650	248.3
[M+H-H2O]+	581.42060	243.5
[M+HCOO]-	643.42154	249.3
[M+CH3COO]-	657.43719	265.2
[M+Na-2H]-	619.39801	228.4
[M]+	598.42279	240.8
[M]-	598.42389	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.43062

241.2

[M+Na]+

621.41256

249.4

[M-H]-

597.41606

234.5

[M+NH4]+

616.45716

247.9

[M+K]+

637.38650

248.3

[M+H-H2O]+

581.42060

243.5

[M+HCOO]-

643.42154

249.3

[M+CH3COO]-

657.43719

265.2

[M+Na-2H]-

619.39801

228.4

[M]+

598.42279

240.8

[M]-

598.42389

240.8

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

Hericenone d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe