CID 3042767

60534-69-2

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

1
Patents

411.22168 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.22896 196.0
[M+Na]+ 434.21090 193.5
[M-H]- 410.21440 189.7
[M+NH4]+ 429.25550 199.0
[M+K]+ 450.18484 195.2
[M+H-H2O]+ 394.21894 188.1
[M+HCOO]- 456.21988 202.5
[M+CH3COO]- 470.23553 225.8
[M+Na-2H]- 432.19635 187.0
[M]+ 411.22113 190.1
[M]- 411.22223 190.1
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

patents stripe