PubChemLite - 2-(2,4-dihydroxy-6-methylbenzoyl)oxy-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carboxylic acid (C23H28O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4C3CC(C4)(C)C)C(=O)O)O)C)O)O

InChI

InChI=1S/C23H28O7/c1-11-5-13(24)7-16(25)18(11)20(28)30-17-10-22(4)15-9-21(2,3)8-12(15)6-14(19(26)27)23(17,22)29/h5-7,12,15,17,24-25,29H,8-10H2,1-4H3,(H,26,27)

InChIKey

AOCKXACXCVTXBB-UHFFFAOYSA-N

Compound name

2-(2,4-dihydroxy-6-methylbenzoyl)oxy-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carboxylic 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]+	417.19078	202.1
[M+Na]+	439.17272	207.7
[M-H]-	415.17622	205.4
[M+NH4]+	434.21732	213.2
[M+K]+	455.14666	207.2
[M+H-H2O]+	399.18076	194.5
[M+HCOO]-	461.18170	210.2
[M+CH3COO]-	475.19735	222.9
[M+Na-2H]-	437.15817	200.0
[M]+	416.18295	212.2
[M]-	416.18405	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.19078

202.1

[M+Na]+

439.17272

207.7

[M-H]-

415.17622

205.4

[M+NH4]+

434.21732

213.2

[M+K]+

455.14666

207.2

[M+H-H2O]+

399.18076

194.5

[M+HCOO]-

461.18170

210.2

[M+CH3COO]-

475.19735

222.9

[M+Na-2H]-

437.15817

200.0

[M]+

416.18295

212.2

[M]-

416.18405

212.2

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

2-(2,4-dihydroxy-6-methylbenzoyl)oxy-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe