PubChemLite - Morellic acid (C33H36O8)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)

InChIKey

COVMVPHACFXMAX-UHFFFAOYSA-N

Compound name

4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

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]+	561.24828	223.1
[M+Na]+	583.23022	228.0
[M-H]-	559.23372	224.0
[M+NH4]+	578.27482	237.4
[M+K]+	599.20416	226.7
[M+H-H2O]+	543.23826	213.9
[M+HCOO]-	605.23920	217.2
[M+CH3COO]-	619.25485	227.3
[M+Na-2H]-	581.21567	224.8
[M]+	560.24045	230.8
[M]-	560.24155	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.24828

223.1

[M+Na]+

583.23022

228.0

[M-H]-

559.23372

224.0

[M+NH4]+

578.27482

237.4

[M+K]+

599.20416

226.7

[M+H-H2O]+

543.23826

213.9

[M+HCOO]-

605.23920

217.2

[M+CH3COO]-

619.25485

227.3

[M+Na-2H]-

581.21567

224.8

[M]+

560.24045

230.8

[M]-

560.24155

230.8

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

Morellic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe