PubChemLite - Armillarilin (C24H30O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)C=O)O)C)O)OC

InChI

InChI=1S/C24H30O7/c1-13-6-15(30-5)7-16(26)19(13)20(27)31-18-10-22(4)17-9-21(2,3)12-23(17,28)8-14(11-25)24(18,22)29/h6-8,11,17-18,26,28-29H,9-10,12H2,1-5H3

InChIKey

JGQMXVRWAOSIBE-UHFFFAOYSA-N

Compound name

(3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 2-hydroxy-4-methoxy-6-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]+	431.20644	203.0
[M+Na]+	453.18838	210.3
[M-H]-	429.19188	207.9
[M+NH4]+	448.23298	216.4
[M+K]+	469.16232	209.4
[M+H-H2O]+	413.19642	195.8
[M+HCOO]-	475.19736	213.3
[M+CH3COO]-	489.21301	226.4
[M+Na-2H]-	451.17383	203.7
[M]+	430.19861	216.3
[M]-	430.19971	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.20644

203.0

[M+Na]+

453.18838

210.3

[M-H]-

429.19188

207.9

[M+NH4]+

448.23298

216.4

[M+K]+

469.16232

209.4

[M+H-H2O]+

413.19642

195.8

[M+HCOO]-

475.19736

213.3

[M+CH3COO]-

489.21301

226.4

[M+Na-2H]-

451.17383

203.7

[M]+

430.19861

216.3

[M]-

430.19971

216.3

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

Armillarilin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe