CID 44241258

Bis-coumaramidobutane

Structural Information

Molecular Formula
C22H24N2O4
SMILES
C1=CC(=CC=C1/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(C=C2)O)O
InChI
InChI=1S/C22H24N2O4/c25-19-9-3-17(4-10-19)7-13-21(27)23-15-1-2-16-24-22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16H2,(H,23,27)(H,24,28)/b13-7+,14-8+
InChIKey
PYVBFDCHJDMSMM-FNCQTZNRSA-N
Compound name
(E)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

8
Patents

380.1736 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.18088 192.8
[M+Na]+ 403.16282 195.4
[M-H]- 379.16632 195.7
[M+NH4]+ 398.20742 202.0
[M+K]+ 419.13676 189.3
[M+H-H2O]+ 363.17086 183.6
[M+HCOO]- 425.17180 213.0
[M+CH3COO]- 439.18745 218.2
[M+Na-2H]- 401.14827 192.8
[M]+ 380.17305 191.5
[M]- 380.17415 191.5
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