CID 509017

(2s)-n-[[1-[(3,4-dichlorophenyl)methyl]-4-piperidyl]methyl]-3-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]propanamide

Structural Information

Molecular Formula
C24H30Cl2N4O4
SMILES
COC1=CC=C(C=C1)NC(=O)N[C@@H](CO)C(=O)NCC2CCN(CC2)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C24H30Cl2N4O4/c1-34-19-5-3-18(4-6-19)28-24(33)29-22(15-31)23(32)27-13-16-8-10-30(11-9-16)14-17-2-7-20(25)21(26)12-17/h2-7,12,16,22,31H,8-11,13-15H2,1H3,(H,27,32)(H2,28,29,33)/t22-/m0/s1
InChIKey
WTAUCMYSOSCDSM-QFIPXVFZSA-N
Compound name
(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.1644 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.17168 216.8
[M+Na]+ 531.15362 218.4
[M-H]- 507.15712 221.8
[M+NH4]+ 526.19822 221.4
[M+K]+ 547.12756 212.7
[M+H-H2O]+ 491.16166 207.7
[M+HCOO]- 553.16260 224.1
[M+CH3COO]- 567.17825 244.2
[M+Na-2H]- 529.13907 213.9
[M]+ 508.16385 217.4
[M]- 508.16495 217.4
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.