PubChemLite - Armillyl orsellinate (C23H30O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)OC2CC3(C2=C(C(C4C3CC(C4)(C)C)O)CO)C)O)O

InChI

InChI=1S/C23H30O6/c1-11-5-12(25)6-16(26)18(11)21(28)29-17-9-23(4)15-8-22(2,3)7-13(15)20(27)14(10-24)19(17)23/h5-6,13,15,17,20,24-27H,7-10H2,1-4H3

InChIKey

WGPPXYYHVRWVLO-UHFFFAOYSA-N

Compound name

[4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate

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]+	403.21150	199.1
[M+Na]+	425.19344	204.9
[M-H]-	401.19694	202.5
[M+NH4]+	420.23804	209.4
[M+K]+	441.16738	203.5
[M+H-H2O]+	385.20148	190.5
[M+HCOO]-	447.20242	208.0
[M+CH3COO]-	461.21807	222.0
[M+Na-2H]-	423.17889	195.9
[M]+	402.20367	208.8
[M]-	402.20477	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.21150

199.1

[M+Na]+

425.19344

204.9

[M-H]-

401.19694

202.5

[M+NH4]+

420.23804

209.4

[M+K]+

441.16738

203.5

[M+H-H2O]+

385.20148

190.5

[M+HCOO]-

447.20242

208.0

[M+CH3COO]-

461.21807

222.0

[M+Na-2H]-

423.17889

195.9

[M]+

402.20367

208.8

[M]-

402.20477

208.8

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

Armillyl orsellinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe