PubChemLite - Rubratoxin a (C26H32O11)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O

InChI

InChI=1S/C26H32O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-23,27,29-31H,2-5,7-8,10-11H2,1H3

InChIKey

XOEFANNJIKAWGX-UHFFFAOYSA-N

Compound name

3,13-dihydroxy-2-(1-hydroxyheptyl)-10-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,15-trione

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]+	521.20174	220.0
[M+Na]+	543.18368	220.3
[M+NH4]+	538.22828	219.6
[M+K]+	559.15762	218.3
[M-H]-	519.18718	219.9
[M+Na-2H]-	541.16913	215.7
[M]+	520.19391	220.0
[M]-	520.19501	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.20174

220.0

[M+Na]+

543.18368

220.3

[M+NH4]+

538.22828

219.6

[M+K]+

559.15762

218.3

[M-H]-

519.18718

219.9

[M+Na-2H]-

541.16913

215.7

[M]+

520.19391

220.0

[M]-

520.19501

220.0

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

Rubratoxin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe