CID 478438

[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-isobutyl-carbamic acid

Structural Information

Molecular Formula
C27H39N3O4S
SMILES
CC(C)CN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C27H39N3O4S/c1-22(2)20-30(27(31)32)25-15-18-29(19-16-25)17-14-24(23-10-6-4-7-11-23)21-28(3)35(33,34)26-12-8-5-9-13-26/h4-13,22,24-25H,14-21H2,1-3H3,(H,31,32)
InChIKey
BBCIRVGDNDZXKW-UHFFFAOYSA-N
Compound name
[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-(2-methylpropyl)carbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.2661 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.27338 219.0
[M+Na]+ 524.25532 216.5
[M-H]- 500.25882 225.6
[M+NH4]+ 519.29992 223.1
[M+K]+ 540.22926 214.1
[M+H-H2O]+ 484.26336 208.1
[M+HCOO]- 546.26430 227.9
[M+CH3COO]- 560.27995 247.1
[M+Na-2H]- 522.24077 215.8
[M]+ 501.26555 219.2
[M]- 501.26665 219.2
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.