CID 14559840

Epidermin?

Structural Information

Molecular Formula

C₁₁H₁₉NO₆

SMILES

CC(C)(CC#N)OC1C(C(C(C(O1)CO)O)O)O

InChI

InChI=1S/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3

InChIKey

GDSYPXWUHMRTHT-UHFFFAOYSA-N

Compound name

3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1753
Patents: 261.12125 Da
Monoisotopic Mass: -1.9
XlogP (predicted)

Profile

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]+	262.128526	155.3
[M+Na]+	284.110468	162.7
[M-H]-	260.113974	154.5
[M+NH4]+	279.155073	167.3
[M+K]+	300.084408	162.2
[M+H-H2O]+	244.118510	144.5
[M+HCOO]-	306.119451	165.4
[M+CH3COO]-	320.135101	199.8
[M+Na-2H]-	282.095916	157.5
[M]+	261.12070142	149.8
[M]-	261.12179858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe