PubChemLite - Armillane (C23H32O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1O)O)C(=O)OC2CC3(C2(C(C(C4C3CC(C4)(C)C)O)CO)O)C

InChI

InChI=1S/C23H32O7/c1-11-5-12(17(26)6-16(11)25)20(28)30-18-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(18,22)29/h5-6,13-15,18-19,24-27,29H,7-10H2,1-4H3

InChIKey

XAJFXYLALLZDAD-UHFFFAOYSA-N

Compound name

[2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-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]+	421.22208	201.8
[M+Na]+	443.20402	204.3
[M+NH4]+	438.24862	206.3
[M+K]+	459.17796	199.5
[M-H]-	419.20752	198.1
[M+Na-2H]-	441.18947	200.4
[M]+	420.21425	200.0
[M]-	420.21535	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.22208

201.8

[M+Na]+

443.20402

204.3

[M+NH4]+

438.24862

206.3

[M+K]+

459.17796

199.5

[M-H]-

419.20752

198.1

[M+Na-2H]-

441.18947

200.4

[M]+

420.21425

200.0

[M]-

420.21535

200.0

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

Armillane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe