Artonol b (C24H20O7)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C2C(=CC3=C1C(=O)OC3(C)C)C(=O)C4=C(O2)C5=C(C=C4O)OC(C=C5)(C)C

InChI

InChI=1S/C24H20O7/c1-10(25)16-17-13(24(4,5)31-22(17)28)8-12-19(27)18-14(26)9-15-11(20(18)29-21(12)16)6-7-23(2,3)30-15/h6-9,26H,1-5H3

InChIKey

LWJBUOOKYYTUDX-UHFFFAOYSA-N

Compound name

10-acetyl-21-hydroxy-6,6,17,17-tetramethyl-7,12,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,20-heptaene-2,8-dione

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]+	421.12818	194.9
[M+Na]+	443.11012	209.2
[M-H]-	419.11362	204.8
[M+NH4]+	438.15472	211.0
[M+K]+	459.08406	208.3
[M+H-H2O]+	403.11816	188.2
[M+HCOO]-	465.11910	207.9
[M+CH3COO]-	479.13475	207.0
[M+Na-2H]-	441.09557	200.1
[M]+	420.12035	205.9
[M]-	420.12145	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.12818

194.9

[M+Na]+

443.11012

209.2

[M-H]-

419.11362

204.8

[M+NH4]+

438.15472

211.0

[M+K]+

459.08406

208.3

[M+H-H2O]+

403.11816

188.2

[M+HCOO]-

465.11910

207.9

[M+CH3COO]-

479.13475

207.0

[M+Na-2H]-

441.09557

200.1

[M]+

420.12035

205.9

[M]-

420.12145

205.9

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

Artonol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe