CID 195229

Ws1358a1 disodium salt

Structural Information

Molecular Formula
C7H11NO7
SMILES
CC(CC(=O)O)C(C(=O)NO)(C(=O)O)O
InChI
InChI=1S/C7H11NO7/c1-3(2-4(9)10)7(14,6(12)13)5(11)8-15/h3,14-15H,2H2,1H3,(H,8,11)(H,9,10)(H,12,13)
InChIKey
UKMWRYYABLDUMZ-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(hydroxycarbamoyl)-3-methylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

20
Patents

221.05356 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06084 143.4
[M+Na]+ 244.04278 147.4
[M-H]- 220.04628 138.0
[M+NH4]+ 239.08738 157.8
[M+K]+ 260.01672 147.8
[M+H-H2O]+ 204.05082 138.7
[M+HCOO]- 266.05176 158.4
[M+CH3COO]- 280.06741 180.9
[M+Na-2H]- 242.02823 144.3
[M]+ 221.05301 141.3
[M]- 221.05411 141.3
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