CID 479862

3-(1-{[methyl(phenylsulfonyl)amino]methyl}-3-(4-phenylpiperidyl)propyl)benzoic acid

Structural Information

Molecular Formula
C29H34N2O4S
SMILES
CN(CC(CCN1CCC(CC1)C2=CC=CC=C2)C3=CC(=CC=C3)C(=O)O)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H34N2O4S/c1-30(36(34,35)28-13-6-3-7-14-28)22-27(25-11-8-12-26(21-25)29(32)33)17-20-31-18-15-24(16-19-31)23-9-4-2-5-10-23/h2-14,21,24,27H,15-20,22H2,1H3,(H,32,33)
InChIKey
AZCSVQCIPQHWGN-UHFFFAOYSA-N
Compound name
3-[1-[benzenesulfonyl(methyl)amino]-4-(4-phenylpiperidin-1-yl)butan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

506.22394 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.23122 220.0
[M+Na]+ 529.21316 219.7
[M-H]- 505.21666 228.6
[M+NH4]+ 524.25776 223.1
[M+K]+ 545.18710 214.6
[M+H-H2O]+ 489.22120 208.2
[M+HCOO]- 551.22214 228.9
[M+CH3COO]- 565.23779 241.9
[M+Na-2H]- 527.19861 218.2
[M]+ 506.22339 218.4
[M]- 506.22449 218.4
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.