PubChemLite - Validamycin e (C26H45NO18)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)CO

InChI

InChI=1S/C26H45NO18/c28-3-7-1-9(14(33)17(36)13(7)32)27-10-2-8(4-29)23(19(38)15(10)34)44-26-22(41)20(39)24(12(6-31)43-26)45-25-21(40)18(37)16(35)11(5-30)42-25/h1,8-41H,2-6H2

InChIKey

MSZAIRLAOKNKFW-UHFFFAOYSA-N

Compound name

2-[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	660.27098	232.3
[M+Na]+	682.25292	232.8
[M-H]-	658.25642	225.0
[M+NH4]+	677.29752	231.7
[M+K]+	698.22686	233.5
[M+H-H2O]+	642.26096	224.8
[M+HCOO]-	704.26190	233.6
[M+CH3COO]-	718.27755	237.8
[M+Na-2H]-	680.23837	259.6
[M]+	659.26315	230.0
[M]-	659.26425	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.27098

232.3

[M+Na]+

682.25292

232.8

[M-H]-

658.25642

225.0

[M+NH4]+

677.29752

231.7

[M+K]+

698.22686

233.5

[M+H-H2O]+

642.26096

224.8

[M+HCOO]-

704.26190

233.6

[M+CH3COO]-

718.27755

237.8

[M+Na-2H]-

680.23837

259.6

[M]+

659.26315

230.0

[M]-

659.26425

230.0

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

Validamycin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe