CID 6446325

57061-75-3

Structural Information

Molecular Formula
C21H29N3O5
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)N2CCN(CC2)CC(=O)N3CCCC3
InChI
InChI=1S/C21H29N3O5/c1-28-17-13-16(14-18(29-2)21(17)27)5-6-19(25)24-11-9-22(10-12-24)15-20(26)23-7-3-4-8-23/h5-6,13-14,27H,3-4,7-12,15H2,1-2H3/b6-5+
InChIKey
JCHKGYODLFQDEF-AATRIKPKSA-N
Compound name
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.21072 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.21800 198.0
[M+Na]+ 426.19994 200.4
[M-H]- 402.20344 201.1
[M+NH4]+ 421.24454 205.0
[M+K]+ 442.17388 196.7
[M+H-H2O]+ 386.20798 187.4
[M+HCOO]- 448.20892 208.8
[M+CH3COO]- 462.22457 219.0
[M+Na-2H]- 424.18539 192.0
[M]+ 403.21017 195.3
[M]- 403.21127 195.3
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.