CID 5282459

Cinepazide

Structural Information

Molecular Formula
C22H31N3O5
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCN(CC2)CC(=O)N3CCCC3
InChI
InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+
InChIKey
RCUDFXMNPQNBDU-VOTSOKGWSA-N
Compound name
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

34
References

1673
Patents

417.22638 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.23366 201.9
[M+Na]+ 440.21560 204.3
[M-H]- 416.21910 206.1
[M+NH4]+ 435.26020 209.0
[M+K]+ 456.18954 201.1
[M+H-H2O]+ 400.22364 190.8
[M+HCOO]- 462.22458 213.9
[M+CH3COO]- 476.24023 224.1
[M+Na-2H]- 438.20105 195.8
[M]+ 417.22583 201.3
[M]- 417.22693 201.3
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