CID 385435

Nsc676616

Structural Information

Molecular Formula

C₁₈H₂₄N₂O₅S

SMILES

C1CCCC2=C(CC1)C=C(C(=S)N2C3C(C(C(C(O3)CO)O)O)O)C#N

InChI

InChI=1S/C18H24N2O5S/c19-8-11-7-10-5-3-1-2-4-6-12(10)20(18(11)26)17-16(24)15(23)14(22)13(9-21)25-17/h7,13-17,21-24H,1-6,9H2

InChIKey

UKPICPQZFRGKQT-UHFFFAOYSA-N

Compound name

2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 380.1406 Da
Monoisotopic Mass: 0.6
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]+	381.147876	172.5
[M+Na]+	403.129818	177.6
[M-H]-	379.133324	173.1
[M+NH4]+	398.174423	176.1
[M+K]+	419.103758	175.7
[M+H-H2O]+	363.137860	166.0
[M+HCOO]-	425.138801	173.2
[M+CH3COO]-	439.154451	174.4
[M+Na-2H]-	401.115266	169.1
[M]+	380.14005142	168.8
[M]-	380.14114858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.