CID 228045

Nsc20626

Structural Information

Molecular Formula
C14H21NO6
SMILES
C1=CC=C(C=C1)CCNC(=O)C(C(C(C(CO)O)O)O)O
InChI
InChI=1S/C14H21NO6/c16-8-10(17)11(18)12(19)13(20)14(21)15-7-6-9-4-2-1-3-5-9/h1-5,10-13,16-20H,6-8H2,(H,15,21)
InChIKey
XVYXITQHMRDBBG-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentahydroxy-N-(2-phenylethyl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.1369 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14418 169.6
[M+Na]+ 322.12612 170.2
[M-H]- 298.12962 165.3
[M+NH4]+ 317.17072 179.9
[M+K]+ 338.10006 168.7
[M+H-H2O]+ 282.13416 162.9
[M+HCOO]- 344.13510 182.4
[M+CH3COO]- 358.15075 195.5
[M+Na-2H]- 320.11157 166.9
[M]+ 299.13635 165.8
[M]- 299.13745 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.