PubChemLite - Artonin a (C30H30O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3

InChIKey

CYONWSIQFYQFOS-UHFFFAOYSA-N

Compound name

12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one

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]+	503.20644	221.3
[M+Na]+	525.18838	235.5
[M+NH4]+	520.23298	230.5
[M+K]+	541.16232	227.4
[M-H]-	501.19188	227.0
[M+Na-2H]-	523.17383	219.9
[M]+	502.19861	225.5
[M]-	502.19971	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20644

221.3

[M+Na]+

525.18838

235.5

[M+NH4]+

520.23298

230.5

[M+K]+

541.16232

227.4

[M-H]-

501.19188

227.0

[M+Na-2H]-

523.17383

219.9

[M]+

502.19861

225.5

[M]-

502.19971

225.5

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

Artonin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe