CID 11032594

Osmaronin

Structural Information

Molecular Formula

C₁₁H₁₇NO₆

SMILES

C/C(=C/C#N)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C11H17NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1

InChIKey

DAVUWBZDLSJMFA-GMLQCYRESA-N

Compound name

(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1
Patents: 259.1056 Da
Monoisotopic Mass: -1.6
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]+	260.112876	153.9
[M+Na]+	282.094818	161.2
[M-H]-	258.098324	153.0
[M+NH4]+	277.139423	165.8
[M+K]+	298.068758	159.9
[M+H-H2O]+	242.102860	142.6
[M+HCOO]-	304.103801	164.7
[M+CH3COO]-	318.119451	198.9
[M+Na-2H]-	280.080266	154.1
[M]+	259.10505142	147.6
[M]-	259.10614858	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe