CID 53204

75231-03-7

Structural Information

Molecular Formula
C16H23N3O5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCCN(C2)C(=N)N
InChI
InChI=1S/C16H23N3O5/c1-21-12-7-10(8-13(22-2)14(12)23-3)15(20)24-11-5-4-6-19(9-11)16(17)18/h7-8,11H,4-6,9H2,1-3H3,(H3,17,18)
InChIKey
GYOIHVJYKAKBKE-UHFFFAOYSA-N
Compound name
(1-carbamimidoylpiperidin-3-yl) 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.16376 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17104 178.0
[M+Na]+ 360.15298 182.1
[M-H]- 336.15648 182.4
[M+NH4]+ 355.19758 189.2
[M+K]+ 376.12692 181.0
[M+H-H2O]+ 320.16102 168.9
[M+HCOO]- 382.16196 196.8
[M+CH3COO]- 396.17761 215.9
[M+Na-2H]- 358.13843 177.1
[M]+ 337.16321 177.5
[M]- 337.16431 177.5
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.