CID 107883

Dihydrokainic acid

Structural Information

Molecular Formula
C10H17NO4
SMILES
CC(C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
InChI
InChI=1S/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1
InChIKey
JQPDCKOQOOQUSC-OOZYFLPDSA-N
Compound name
(2S,3S,4R)-3-(carboxymethyl)-4-propan-2-ylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

203
References

307
Patents

215.11575 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.12303 149.9
[M+Na]+ 238.10497 154.7
[M-H]- 214.10847 147.7
[M+NH4]+ 233.14957 166.6
[M+K]+ 254.07891 152.9
[M+H-H2O]+ 198.11301 144.5
[M+HCOO]- 260.11395 164.2
[M+CH3COO]- 274.12960 181.8
[M+Na-2H]- 236.09042 146.8
[M]+ 215.11520 146.0
[M]- 215.11630 146.0
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