CID 6435330

Ketone, 4-(hexahydro-1h-azepin-1-yl)carbonylmethylpiperazinyl 3,4,5-trimethoxycinnamyl, maleate

Structural Information

Molecular Formula
C25H37N3O5
SMILES
COC1=C(C(=C(C=C1)/C=C/CC(=O)N2CCN(CC2)CC(=O)N3CCCCCC3)OC)OC
InChI
InChI=1S/C25H37N3O5/c1-31-21-12-11-20(24(32-2)25(21)33-3)9-8-10-22(29)28-17-15-26(16-18-28)19-23(30)27-13-6-4-5-7-14-27/h8-9,11-12H,4-7,10,13-19H2,1-3H3/b9-8+
InChIKey
KHKAQNGVPKSSJX-CMDGGOBGSA-N
Compound name
(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.27332 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.28060 210.8
[M+Na]+ 482.26254 210.3
[M-H]- 458.26604 215.0
[M+NH4]+ 477.30714 213.9
[M+K]+ 498.23648 211.8
[M+H-H2O]+ 442.27058 198.1
[M+HCOO]- 504.27152 219.5
[M+CH3COO]- 518.28717 232.1
[M+Na-2H]- 480.24799 205.1
[M]+ 459.27277 206.1
[M]- 459.27387 206.1
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.