PubChemLite - Armillaridin (C24H29ClO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3

InChIKey

QETHRCCHQRWBIJ-UHFFFAOYSA-N

Compound name

(3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[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]+	449.17253	199.8
[M+Na]+	471.15447	206.2
[M+NH4]+	466.19907	206.0
[M+K]+	487.12841	198.9
[M-H]-	447.15797	198.2
[M+Na-2H]-	469.13992	201.6
[M]+	448.16470	199.7
[M]-	448.16580	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.17253

199.8

[M+Na]+

471.15447

206.2

[M+NH4]+

466.19907

206.0

[M+K]+

487.12841

198.9

[M-H]-

447.15797

198.2

[M+Na-2H]-

469.13992

201.6

[M]+

448.16470

199.7

[M]-

448.16580

199.7

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

Armillaridin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe