CID 161464

Leonurine

Structural Information

Molecular Formula
C14H21N3O5
SMILES
COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N
InChI
InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)
InChIKey
WNGSUWLDMZFYNZ-UHFFFAOYSA-N
Compound name
4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

157
References

850
Patents

311.14813 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15541 172.5
[M+Na]+ 334.13735 179.0
[M+NH4]+ 329.18195 176.2
[M+K]+ 350.11129 176.2
[M-H]- 310.14085 172.6
[M+Na-2H]- 332.12280 174.0
[M]+ 311.14758 172.7
[M]- 311.14868 172.7
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