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

5
Annotation Hits: 7071
References: 76848
Patents: 309.106 Da
Monoisotopic Mass: -4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	310.113276	166.8
[M+Na]+	332.095218	166.7
[M-H]-	308.098724	158.0
[M+NH4]+	327.139823	176.7
[M+K]+	348.069158	168.4
[M+H-H2O]+	292.103260	161.0
[M+HCOO]-	354.104201	165.9
[M+CH3COO]-	368.119851	197.8
[M+Na-2H]-	330.080666	159.1
[M]+	309.10545142	163.4
[M]-	309.10654858	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe