CID 3042767

Dtxsid20975948

Structural Information

Molecular Formula

C₁₆H₃₃N₃O₉

SMILES

CCCC(=O)NC1C(OC(C(C1O)O)OC(C(CN)O)C(C(CO)O)N)CO

InChI

InChI=1S/C16H33N3O9/c1-2-3-10(24)19-12-9(6-21)27-16(14(26)13(12)25)28-15(7(22)4-17)11(18)8(23)5-20/h7-9,11-16,20-23,25-26H,2-6,17-18H2,1H3,(H,19,24)

InChIKey

MYZPFWFUSVUBQI-UHFFFAOYSA-N

Compound name

N-[6-(1,4-diamino-2,5,6-trihydroxyhexan-3-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 411.22168 Da
Monoisotopic Mass: -4.9
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]+	412.228956	196.0
[M+Na]+	434.210898	193.5
[M-H]-	410.214404	189.7
[M+NH4]+	429.255503	199.0
[M+K]+	450.184838	195.2
[M+H-H2O]+	394.218940	188.1
[M+HCOO]-	456.219881	202.5
[M+CH3COO]-	470.235531	225.8
[M+Na-2H]-	432.196346	187.0
[M]+	411.22113142	190.1
[M]-	411.22222858	190.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe