CID 182186

Isopilocarpic acid sodium salt

Structural Information

Molecular Formula
C11H18N2O3
SMILES
CC[C@@H]([C@@H](CC1=CN=CN1C)CO)C(=O)O
InChI
InChI=1S/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16)/t8-,10-/m0/s1
InChIKey
WJRPDGADPABWOY-WPRPVWTQSA-N
Compound name
(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

55
Patents

226.13174 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.13902 153.4
[M+Na]+ 249.12096 159.2
[M-H]- 225.12446 151.5
[M+NH4]+ 244.16556 169.1
[M+K]+ 265.09490 157.5
[M+H-H2O]+ 209.12900 146.3
[M+HCOO]- 271.12994 170.2
[M+CH3COO]- 285.14559 186.6
[M+Na-2H]- 247.10641 152.8
[M]+ 226.13119 154.0
[M]- 226.13229 154.0
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