CID 131752445

Armillasin

Structural Information

Molecular Formula

C₂₂H₂₈O₅

SMILES

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

InChI

InChI=1S/C22H28O5/c1-12-7-14(23)8-16(24)18(12)19(25)27-17-11-21(4)15-10-20(2,3)9-13(15)5-6-22(17,21)26/h5-8,13,15,17,23-24,26H,9-11H2,1-4H3

InChIKey

AFPPVJHFFGBKOB-UHFFFAOYSA-N

Compound name

(2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 372.19366 Da
Monoisotopic Mass: 4.8
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]+	373.200936	192.1
[M+Na]+	395.182878	199.0
[M-H]-	371.186384	197.0
[M+NH4]+	390.227483	206.1
[M+K]+	411.156818	197.1
[M+H-H2O]+	355.190920	183.9
[M+HCOO]-	417.191861	203.0
[M+CH3COO]-	431.207511	215.9
[M+Na-2H]-	393.168326	192.0
[M]+	372.19311142	201.6
[M]-	372.19420858	201.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.