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	203.8
[M+Na]+	443.20402	209.0
[M-H]-	419.20752	205.6
[M+NH4]+	438.24862	214.5
[M+K]+	459.17796	207.8
[M+H-H2O]+	403.21206	196.7
[M+HCOO]-	465.21300	209.7
[M+CH3COO]-	479.22865	222.6
[M+Na-2H]-	441.18947	201.2
[M]+	420.21425	212.5
[M]-	420.21535	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.22208

203.8

[M+Na]+

443.20402

209.0

[M-H]-

419.20752

205.6

[M+NH4]+

438.24862

214.5

[M+K]+

459.17796

207.8

[M+H-H2O]+

403.21206

196.7

[M+HCOO]-

465.21300

209.7

[M+CH3COO]-

479.22865

222.6

[M+Na-2H]-

441.18947

201.2

[M]+

420.21425

212.5

[M]-

420.21535

212.5

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