CID 9938545

Jte-607

Structural Information

Molecular Formula
C25H31Cl2N3O5
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2O)Cl)OCCN3CCN(CC3)C)Cl
InChI
InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)/t20-/m0/s1
InChIKey
IPSSXIMJJXSJQB-FQEVSTJZSA-N
Compound name
ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

71
Patents

523.16406 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.17134 221.2
[M+Na]+ 546.15328 232.5
[M+NH4]+ 541.19788 225.0
[M+K]+ 562.12722 226.1
[M-H]- 522.15678 223.8
[M+Na-2H]- 544.13873 225.3
[M]+ 523.16351 223.8
[M]- 523.16461 223.8
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