PubChemLite - Rubratoxin a (C26H32O11)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@@H](C1[C@@H](C2=C(CC(CC3=C1C(=O)OC3O)[C@@H](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/t12?,15-,16?,20?,21-,22+,23?/m0/s1

InChIKey

XOEFANNJIKAWGX-MQXBNGFTSA-N

Compound name

(3S)-3,13-dihydroxy-2-[(1S)-1-hydroxyheptyl]-10-[(S)-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	229.2
[M+Na]+	543.18368	225.9
[M-H]-	519.18718	226.8
[M+NH4]+	538.22828	226.9
[M+K]+	559.15762	225.1
[M+H-H2O]+	503.19172	218.0
[M+HCOO]-	565.19266	226.9
[M+CH3COO]-	579.20831	226.8
[M+Na-2H]-	541.16913	226.1
[M]+	520.19391	226.7
[M]-	520.19501	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.20174

229.2

[M+Na]+

543.18368

225.9

[M-H]-

519.18718

226.8

[M+NH4]+

538.22828

226.9

[M+K]+

559.15762

225.1

[M+H-H2O]+

503.19172

218.0

[M+HCOO]-

565.19266

226.9

[M+CH3COO]-

579.20831

226.8

[M+Na-2H]-

541.16913

226.1

[M]+

520.19391

226.7

[M]-

520.19501

226.7

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