PubChemLite - Armillaricin (C24H29ClO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2=C(CC4C3CC(C4)(C)C)C=O)C

InChI

InChI=1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3

InChIKey

HTYGPZSURXEEQG-UHFFFAOYSA-N

Compound name

(3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-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]+	433.17763	198.0
[M+Na]+	455.15957	206.5
[M-H]-	431.16307	205.2
[M+NH4]+	450.20417	210.3
[M+K]+	471.13351	203.8
[M+H-H2O]+	415.16761	189.8
[M+HCOO]-	477.16855	207.3
[M+CH3COO]-	491.18420	231.2
[M+Na-2H]-	453.14502	195.5
[M]+	432.16980	213.3
[M]-	432.17090	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.17763

198.0

[M+Na]+

455.15957

206.5

[M-H]-

431.16307

205.2

[M+NH4]+

450.20417

210.3

[M+K]+

471.13351

203.8

[M+H-H2O]+

415.16761

189.8

[M+HCOO]-

477.16855

207.3

[M+CH3COO]-

491.18420

231.2

[M+Na-2H]-

453.14502

195.5

[M]+

432.16980

213.3

[M]-

432.17090

213.3

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

Armillaricin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe