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

7052
References

75129
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

literature stripe

Patent stripe

patents stripe