PubChemLite - Rubratoxin b (C26H30O11)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@H]([C@H]1[C@H](C2=C(C[C@H](CC3=C1C(=O)OC3=O)[C@@H]([C@@H]4CC=CC(=O)O4)O)C(=O)OC2=O)O)O

InChI

InChI=1S/C26H30O11/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/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3/t12-,15+,16-,20+,21-,22-/m0/s1

InChIKey

ZJTBTDVZNGBSNG-RETZLTROSA-N

Compound name

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

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]+	519.18611	228.6
[M+Na]+	541.16805	225.2
[M-H]-	517.17155	226.2
[M+NH4]+	536.21265	226.3
[M+K]+	557.14199	224.4
[M+H-H2O]+	501.17609	217.4
[M+HCOO]-	563.17703	226.3
[M+CH3COO]-	577.19268	226.1
[M+Na-2H]-	539.15350	225.5
[M]+	518.17828	226.1
[M]-	518.17938	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.18611

228.6

[M+Na]+

541.16805

225.2

[M-H]-

517.17155

226.2

[M+NH4]+

536.21265

226.3

[M+K]+

557.14199

224.4

[M+H-H2O]+

501.17609

217.4

[M+HCOO]-

563.17703

226.3

[M+CH3COO]-

577.19268

226.1

[M+Na-2H]-

539.15350

225.5

[M]+

518.17828

226.1

[M]-

518.17938

226.1

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

Rubratoxin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe