CID 17753990

(2r,4s,5r,6r)-5-acetamido-4-amino-6-(diethylcarbamoyl)oxane-2-carboxylic acid

Structural Information

Molecular Formula
C13H23N3O5
SMILES
CCN(CC)C(=O)[C@H]1[C@@H]([C@H](C[C@@H](O1)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,9+,10+,11+/m0/s1
InChIKey
BULFTXGJKXVMER-LNFKQOIKSA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-4-amino-6-(diethylcarbamoyl)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.16376 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.17104 172.4
[M+Na]+ 324.15298 174.9
[M-H]- 300.15648 175.4
[M+NH4]+ 319.19758 184.8
[M+K]+ 340.12692 176.4
[M+H-H2O]+ 284.16102 165.1
[M+HCOO]- 346.16196 190.3
[M+CH3COO]- 360.17761 214.0
[M+Na-2H]- 322.13843 169.6
[M]+ 301.16321 170.3
[M]- 301.16431 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.