PubChemLite - Armillyl everninate (C24H32O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H32O6/c1-12-6-13(29-5)7-17(26)19(12)22(28)30-18-10-24(4)16-9-23(2,3)8-14(16)21(27)15(11-25)20(18)24/h6-7,14,16,18,21,25-27H,8-11H2,1-5H3

InChIKey

KIBURFBDQVFUHO-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-hydroxy-4-methoxy-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]+	417.22716	201.9
[M+Na]+	439.20910	207.7
[M-H]-	415.21260	206.4
[M+NH4]+	434.25370	212.3
[M+K]+	455.18304	206.7
[M+H-H2O]+	399.21714	192.9
[M+HCOO]-	461.21808	211.9
[M+CH3COO]-	475.23373	226.7
[M+Na-2H]-	437.19455	198.7
[M]+	416.21933	213.6
[M]-	416.22043	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.22716

201.9

[M+Na]+

439.20910

207.7

[M-H]-

415.21260

206.4

[M+NH4]+

434.25370

212.3

[M+K]+

455.18304

206.7

[M+H-H2O]+

399.21714

192.9

[M+HCOO]-

461.21808

211.9

[M+CH3COO]-

475.23373

226.7

[M+Na-2H]-

437.19455

198.7

[M]+

416.21933

213.6

[M]-

416.22043

213.6

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

Armillyl everninate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe