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

93
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

literature stripe

Patent stripe

patents stripe