CID 509013

Benzoic acid, 4-[[4-[[[(2s)-2-[(3,4-dichlorobenzoyl)amino]-3-hydroxy-1-oxopropyl]amino]methyl]-1-piperidinyl]methyl]-, methyl ester

Structural Information

Molecular Formula
C25H29Cl2N3O5
SMILES
COC(=O)C1=CC=C(C=C1)CN2CCC(CC2)CNC(=O)[C@H](CO)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C25H29Cl2N3O5/c1-35-25(34)18-4-2-17(3-5-18)14-30-10-8-16(9-11-30)13-28-24(33)22(15-31)29-23(32)19-6-7-20(26)21(27)12-19/h2-7,12,16,22,31H,8-11,13-15H2,1H3,(H,28,33)(H,29,32)/t22-/m0/s1
InChIKey
HGJUQKWEFRATQQ-QFIPXVFZSA-N
Compound name
methyl 4-[[4-[[[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-hydroxypropanoyl]amino]methyl]piperidin-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.14844 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.15572 217.8
[M+Na]+ 544.13766 219.6
[M-H]- 520.14116 222.9
[M+NH4]+ 539.18226 221.9
[M+K]+ 560.11160 214.4
[M+H-H2O]+ 504.14570 208.9
[M+HCOO]- 566.14664 223.2
[M+CH3COO]- 580.16229 244.2
[M+Na-2H]- 542.12311 213.1
[M]+ 521.14789 219.6
[M]- 521.14899 219.6
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.