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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11328 166.7
[M+Na]+ 332.09522 166.6
[M-H]- 308.09872 157.6
[M+NH4]+ 327.13982 175.7
[M+K]+ 348.06916 167.5
[M+H-H2O]+ 292.10326 160.5
[M+HCOO]- 354.10420 168.6
[M+CH3COO]- 368.11985 197.2
[M+Na-2H]- 330.08067 160.2
[M]+ 309.10545 163.9
[M]- 309.10655 163.9
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.