PubChemLite - Artonin q (C31H30O8)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC4=C5C(=O)CC(C5=C(C=C4C3=O)C(=C)C)(C(=O)OC)O)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C31H30O8/c1-14(2)8-9-17-26-16(10-11-30(5,6)39-26)24(33)22-25(34)19-12-18(15(3)4)23-21(28(19)38-27(17)22)20(32)13-31(23,36)29(35)37-7/h8,10-12,33,36H,3,9,13H2,1-2,4-7H3

InChIKey

RYPVESRWZADKJR-UHFFFAOYSA-N

Compound name

methyl 7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-enyl)-5,12-dioxo-9-prop-1-en-2-yl-2,19-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3,8,10,14,16,20-heptaene-7-carboxylate

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]+	531.20138	224.8
[M+Na]+	553.18332	235.1
[M-H]-	529.18682	231.4
[M+NH4]+	548.22792	236.6
[M+K]+	569.15726	233.1
[M+H-H2O]+	513.19136	218.3
[M+HCOO]-	575.19230	232.9
[M+CH3COO]-	589.20795	252.0
[M+Na-2H]-	551.16877	223.9
[M]+	530.19355	234.6
[M]-	530.19465	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.20138

224.8

[M+Na]+

553.18332

235.1

[M-H]-

529.18682

231.4

[M+NH4]+

548.22792

236.6

[M+K]+

569.15726

233.1

[M+H-H2O]+

513.19136

218.3

[M+HCOO]-

575.19230

232.9

[M+CH3COO]-

589.20795

252.0

[M+Na-2H]-

551.16877

223.9

[M]+

530.19355

234.6

[M]-

530.19465

234.6

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

Artonin q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe