CID 509002

3,4-dichloro-n-[(1s)-1-[[1-[(3,4-dichlorophenyl)methyl]-4-piperidyl]methylcarbamoyl]-3-methylsulfonyl-propyl]benzamide

Structural Information

Molecular Formula
C25H29Cl4N3O4S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)NCC1CCN(CC1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C25H29Cl4N3O4S/c1-37(35,36)11-8-23(31-24(33)18-3-5-20(27)22(29)13-18)25(34)30-14-16-6-9-32(10-7-16)15-17-2-4-19(26)21(28)12-17/h2-5,12-13,16,23H,6-11,14-15H2,1H3,(H,30,34)(H,31,33)/t23-/m0/s1
InChIKey
ZMMULWYGSXNUHU-QHCPKHFHSA-N
Compound name
3,4-dichloro-N-[(2S)-1-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.0633 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.07058 226.3
[M+Na]+ 630.05252 229.2
[M-H]- 606.05602 230.6
[M+NH4]+ 625.09712 229.3
[M+K]+ 646.02646 223.3
[M+H-H2O]+ 590.06056 220.0
[M+HCOO]- 652.06150 217.8
[M+CH3COO]- 666.07715 254.3
[M+Na-2H]- 628.03797 220.9
[M]+ 607.06275 230.3
[M]- 607.06385 230.3
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.