Armillarin (C24H30O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@H]4[C@@H]3CC(C4)(C)C)C=O)O)C)O)OC

InChI

InChI=1S/C24H30O6/c1-13-6-16(29-5)8-18(26)20(13)21(27)30-19-11-23(4)17-10-22(2,3)9-14(17)7-15(12-25)24(19,23)28/h6-8,12,14,17,19,26,28H,9-11H2,1-5H3/t14-,17+,19-,23-,24+/m1/s1

InChIKey

ISKWRTCZWOXOOF-GNMVUSIZSA-N

Compound name

[(2R,2aS,4aS,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[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]+	415.211496	199.5
[M+Na]+	437.193438	206.5
[M-H]-	413.196944	205.5
[M+NH4]+	432.238043	212.4
[M+K]+	453.167378	205.4
[M+H-H2O]+	397.201480	191.0
[M+HCOO]-	459.202421	211.4
[M+CH3COO]-	473.218071	226.4
[M+Na-2H]-	435.178886	198.8
[M]+	414.20367142	212.4
[M]-	414.20476858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.211496

199.5

[M+Na]+

437.193438

206.5

[M-H]-

413.196944

205.5

[M+NH4]+

432.238043

212.4

[M+K]+

453.167378

205.4

[M+H-H2O]+

397.201480

191.0

[M+HCOO]-

459.202421

211.4

[M+CH3COO]-

473.218071

226.4

[M+Na-2H]-

435.178886

198.8

[M]+

414.20367142

212.4

[M]-

414.20476858

212.4

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

Armillarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe