CID 198409

Dtxsid80975949

Structural Information

Molecular Formula

C₁₅H₃₁N₃O₉

SMILES

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

InChI

InChI=1S/C15H31N3O9/c1-2-9(23)18-11-8(5-20)26-15(13(25)12(11)24)27-14(6(21)3-16)10(17)7(22)4-19/h6-8,10-15,19-22,24-25H,2-5,16-17H2,1H3,(H,18,23)

InChIKey

JFNOZOIQSSNDRN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 397.20602 Da
Monoisotopic Mass: -5.3
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]+	398.213296	191.8
[M+Na]+	420.195238	189.8
[M-H]-	396.198744	185.7
[M+NH4]+	415.239843	195.5
[M+K]+	436.169178	191.7
[M+H-H2O]+	380.203280	184.1
[M+HCOO]-	442.204221	198.7
[M+CH3COO]-	456.219871	223.0
[M+Na-2H]-	418.180686	183.3
[M]+	397.20547142	185.6
[M]-	397.20656858	185.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe