CID 131751179

Armillaribin

Structural Information

Molecular Formula

C₂₄H₃₀O₅

SMILES

CC1=CC(=CC(=C1C(=O)OC2CC3(C2=C(CC4C3CC(C4)(C)C)C=O)C)O)OC

InChI

InChI=1S/C24H30O5/c1-13-6-16(28-5)8-18(26)20(13)22(27)29-19-11-24(4)17-10-23(2,3)9-14(17)7-15(12-25)21(19)24/h6,8,12,14,17,19,26H,7,9-11H2,1-5H3

InChIKey

HWLRIFRIRNSGBG-UHFFFAOYSA-N

Compound name

(3-formyl-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

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 398.20932 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

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]+	399.216596	195.8
[M+Na]+	421.198538	202.4
[M-H]-	397.202044	202.9
[M+NH4]+	416.243143	208.2
[M+K]+	437.172478	201.3
[M+H-H2O]+	381.206580	186.2
[M+HCOO]-	443.207521	209.2
[M+CH3COO]-	457.223171	226.6
[M+Na-2H]-	419.183986	193.8
[M]+	398.20877142	208.4
[M]-	398.20986858	208.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.