CID 56971968

31105-01-8

Structural Information

Molecular Formula

C₁₁H₁₉NO₉

SMILES

C(CC(=O)O)[C@@H](C(=O)O)NCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O

InChI

InChI=1S/C11H19NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5,7,9-10,12-13,15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5-,7+,9+,10+/m0/s1

InChIKey

PUFNBARRTADWAC-AJGMQJJTSA-N

Compound name

(2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 42
Patents: 309.106 Da
Monoisotopic Mass: -5.8
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	166.7
[M+Na]+	332.095218	166.6
[M-H]-	308.098724	157.6
[M+NH4]+	327.139823	175.7
[M+K]+	348.069158	167.5
[M+H-H2O]+	292.103260	160.5
[M+HCOO]-	354.104201	168.6
[M+CH3COO]-	368.119851	197.2
[M+Na-2H]-	330.080666	160.2
[M]+	309.10545142	163.9
[M]-	309.10654858	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe