CID 16728436

(1r,3s)-3-[[3-chloro-4-[4-[3-[1-(4-fluorophenyl)sulfonyl-4-piperidyl]propyl]-1-piperidyl]phenyl]sulfonylamino]cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C31H41ClFN3O6S2
SMILES
C1C[C@@H](C[C@@H]1C(=O)O)NS(=O)(=O)C2=CC(=C(C=C2)N3CCC(CC3)CCCC4CCN(CC4)S(=O)(=O)C5=CC=C(C=C5)F)Cl
InChI
InChI=1S/C31H41ClFN3O6S2/c32-29-21-28(43(39,40)34-26-7-4-24(20-26)31(37)38)10-11-30(29)35-16-12-22(13-17-35)2-1-3-23-14-18-36(19-15-23)44(41,42)27-8-5-25(33)6-9-27/h5-6,8-11,21-24,26,34H,1-4,7,12-20H2,(H,37,38)/t24-,26+/m1/s1
InChIKey
JNTWIPOSUUYCOS-RSXGOPAZSA-N
Compound name
(1R,3S)-3-[[3-chloro-4-[4-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]propyl]piperidin-1-yl]phenyl]sulfonylamino]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.21094 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.21822 247.3
[M+Na]+ 692.20016 246.4
[M-H]- 668.20366 254.2
[M+NH4]+ 687.24476 245.5
[M+K]+ 708.17410 239.8
[M+H-H2O]+ 652.20820 238.1
[M+HCOO]- 714.20914 239.6
[M+CH3COO]- 728.22479 262.1
[M+Na-2H]- 690.18561 242.4
[M]+ 669.21039 243.8
[M]- 669.21149 243.8
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.