CID 45101433

Lb-100

Structural Information

Molecular Formula
C13H20N2O4
SMILES
CN1CCN(CC1)C(=O)C2[C@@H]3CC[C@H](C2C(=O)O)O3
InChI
InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10?,11?/m0/s1
InChIKey
JUQMLSGOTNKJKI-IZUQBHJASA-N
Compound name
(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

35
References

91
Patents

268.1423 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.14958 162.7
[M+Na]+ 291.13152 167.1
[M-H]- 267.13502 164.7
[M+NH4]+ 286.17612 179.2
[M+K]+ 307.10546 166.2
[M+H-H2O]+ 251.13956 156.7
[M+HCOO]- 313.14050 173.9
[M+CH3COO]- 327.15615 194.6
[M+Na-2H]- 289.11697 160.0
[M]+ 268.14175 159.2
[M]- 268.14285 159.2
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