CID 383150

Nsc671191

Structural Information

Molecular Formula
C17H19NO5
SMILES
C1=CC(=C(C=C1CCC(=O)NCCC2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C17H19NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-2,4-5,9-10,19-22H,3,6-8H2,(H,18,23)
InChIKey
JSRZDPROOJRCNF-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

56
Patents

317.1263 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13358 172.7
[M+Na]+ 340.11552 178.5
[M-H]- 316.11902 174.4
[M+NH4]+ 335.16012 184.2
[M+K]+ 356.08946 173.8
[M+H-H2O]+ 300.12356 165.2
[M+HCOO]- 362.12450 191.1
[M+CH3COO]- 376.14015 201.6
[M+Na-2H]- 338.10097 173.8
[M]+ 317.12575 172.1
[M]- 317.12685 172.1
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