PubChemLite - Artonin k (C21H18O7)

Structural Information

Molecular Formula

SMILES

CC1(C2CC3=C(C4=C2C(=C(C=C4O)O)O1)OC5=CC(=CC(=C5C3=O)O)OC)C

InChI

InChI=1S/C21H18O7/c1-21(2)10-6-9-18(25)16-11(22)4-8(26-3)5-14(16)27-19(9)17-12(23)7-13(24)20(28-21)15(10)17/h4-5,7,10,22-24H,6H2,1-3H3

InChIKey

NMKFZSNRHNHWLX-UHFFFAOYSA-N

Compound name

8,17,19-trihydroxy-6-methoxy-14,14-dimethyl-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-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]+	383.11254	185.7
[M+Na]+	405.09448	197.7
[M-H]-	381.09798	191.4
[M+NH4]+	400.13908	201.7
[M+K]+	421.06842	195.5
[M+H-H2O]+	365.10252	179.5
[M+HCOO]-	427.10346	197.1
[M+CH3COO]-	441.11911	196.7
[M+Na-2H]-	403.07993	190.8
[M]+	382.10471	193.8
[M]-	382.10581	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.11254

185.7

[M+Na]+

405.09448

197.7

[M-H]-

381.09798

191.4

[M+NH4]+

400.13908

201.7

[M+K]+

421.06842

195.5

[M+H-H2O]+

365.10252

179.5

[M+HCOO]-

427.10346

197.1

[M+CH3COO]-

441.11911

196.7

[M+Na-2H]-

403.07993

190.8

[M]+

382.10471

193.8

[M]-

382.10581

193.8

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

Artonin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe