Armillaripin (C24H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30O6/c1-13-6-15(29-5)7-16(26)19(13)21(27)30-17-9-23(4)18-10-22(2,3)12-24(18,28)8-14(11-25)20(17)23/h6-8,11,17-18,20,26,28H,9-10,12H2,1-5H3/t17-,18-,20-,23-,24+/m1/s1

InChIKey

BGKXQRPQNIXIMH-MEVKZITKSA-N

Compound name

[(2R,2aR,4aR,7aR,7bS)-3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,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.

Armillaripin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe