PubChemLite - Altertoxin v (C20H14O6)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]2[C@@H]3[C@@H]4[C@@H](O4)C(=O)C5=C(C=CC(=C35)C6=C2C(=C(C=C6)O)C1=O)O)O

InChI

InChI=1S/C20H14O6/c21-8-3-1-6-7-2-4-9(22)16-13(7)17(19-20(26-19)18(16)25)15-11(24)5-10(23)14(8)12(6)15/h1-4,11,15,17,19-22,24H,5H2/t11-,15+,17-,19-,20+/m1/s1

InChIKey

JHMQRCUWXPACCR-XWEAYVSNSA-N

Compound name

(9R,10R,11S,12R,14R)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-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]+	351.08632	174.5
[M+Na]+	373.06826	185.4
[M-H]-	349.07176	178.4
[M+NH4]+	368.11286	185.1
[M+K]+	389.04220	179.8
[M+H-H2O]+	333.07630	167.0
[M+HCOO]-	395.07724	181.0
[M+CH3COO]-	409.09289	183.5
[M+Na-2H]-	371.05371	180.0
[M]+	350.07849	179.3
[M]-	350.07959	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.08632

174.5

[M+Na]+

373.06826

185.4

[M-H]-

349.07176

178.4

[M+NH4]+

368.11286

185.1

[M+K]+

389.04220

179.8

[M+H-H2O]+

333.07630

167.0

[M+HCOO]-

395.07724

181.0

[M+CH3COO]-

409.09289

183.5

[M+Na-2H]-

371.05371

180.0

[M]+

350.07849

179.3

[M]-

350.07959

179.3

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

Altertoxin v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe