CID 218358

40513-12-0

Structural Information

Molecular Formula
C20H27N3O5
SMILES
C1CN(CCN1CC(=O)N2CCOCC2)C(CC(=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C20H27N3O5/c24-18(16-4-2-1-3-5-16)14-17(20(26)27)22-8-6-21(7-9-22)15-19(25)23-10-12-28-13-11-23/h1-5,17H,6-15H2,(H,26,27)
InChIKey
WTKBCMFTLFNBGR-UHFFFAOYSA-N
Compound name
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.19507 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.20235 192.0
[M+Na]+ 412.18429 190.7
[M-H]- 388.18779 194.1
[M+NH4]+ 407.22889 194.9
[M+K]+ 428.15823 189.1
[M+H-H2O]+ 372.19233 180.2
[M+HCOO]- 434.19327 198.0
[M+CH3COO]- 448.20892 216.5
[M+Na-2H]- 410.16974 188.8
[M]+ 389.19452 185.0
[M]- 389.19562 185.0
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.