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

158
References

1445
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 171.3
[M+Na]+ 334.13735 176.2
[M-H]- 310.14085 173.9
[M+NH4]+ 329.18195 184.6
[M+K]+ 350.11129 175.5
[M+H-H2O]+ 294.14539 163.1
[M+HCOO]- 356.14633 195.3
[M+CH3COO]- 370.16198 213.7
[M+Na-2H]- 332.12280 171.3
[M]+ 311.14758 174.1
[M]- 311.14868 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.