CID 14017587

Aceneuramic acid

Structural Information

Molecular Formula
C11H19NO9
SMILES
CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
InChIKey
KBGAYAKRZNYFFG-BOHATCBPSA-N
Compound name
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

7071
References

76608
Patents

309.106 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11328 166.8
[M+Na]+ 332.09522 166.7
[M-H]- 308.09872 158.0
[M+NH4]+ 327.13982 176.7
[M+K]+ 348.06916 168.4
[M+H-H2O]+ 292.10326 161.0
[M+HCOO]- 354.10420 165.9
[M+CH3COO]- 368.11985 197.8
[M+Na-2H]- 330.08067 159.1
[M]+ 309.10545 163.4
[M]- 309.10655 163.4
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.