PubChemLite - Altertoxin iii (C20H12O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C2C3=C1[C@@H]4[C@@H]5[C@@H](O5)C(=O)C6=C(C=CC(=C46)[C@@H]3[C@@H]7[C@H](C2=O)O7)O)O

InChI

InChI=1S/C20H12O6/c21-7-3-1-5-9-12(18-20(26-18)15(23)13(7)9)6-2-4-8(22)14-10(6)11(5)17-19(25-17)16(14)24/h1-4,11-12,17-22H/t11-,12-,17+,18+,19-,20-/m0/s1

InChIKey

CJGDIPRCPKGNLW-AHYXFKKWSA-N

Compound name

(2S,3R,5R,12S,13R,15R)-8,18-dihydroxy-4,14-dioxaheptacyclo[10.8.1.12,7.03,5.013,15.017,21.011,22]docosa-1(21),7,9,11(22),17,19-hexaene-6,16-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]+	349.07068	180.1
[M+Na]+	371.05262	190.4
[M-H]-	347.05612	185.7
[M+NH4]+	366.09722	184.8
[M+K]+	387.02656	186.5
[M+H-H2O]+	331.06066	172.4
[M+HCOO]-	393.06160	183.8
[M+CH3COO]-	407.07725	187.2
[M+Na-2H]-	369.03807	184.5
[M]+	348.06285	188.3
[M]-	348.06395	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.07068

180.1

[M+Na]+

371.05262

190.4

[M-H]-

347.05612

185.7

[M+NH4]+

366.09722

184.8

[M+K]+

387.02656

186.5

[M+H-H2O]+

331.06066

172.4

[M+HCOO]-

393.06160

183.8

[M+CH3COO]-

407.07725

187.2

[M+Na-2H]-

369.03807

184.5

[M]+

348.06285

188.3

[M]-

348.06395

188.3

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

Altertoxin iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe