CID 478513

10-((3s)-3-(3,4-dichlorophenyl)-4-{[(5-isoxazol-3-yl(2-thienyl))sulfonyl]methylamino}butyl)spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1-one

Structural Information

Molecular Formula
C30H31Cl2N3O4S3
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5=CC=C(S5)C6=NOC=C6
InChI
InChI=1S/C30H31Cl2N3O4S3/c1-34(42(37,38)29-9-8-27(40-29)26-11-17-39-33-26)19-22(21-6-7-24(31)25(32)18-21)10-14-35-15-12-30(13-16-35)20-41(36)28-5-3-2-4-23(28)30/h2-9,11,17-18,22H,10,12-16,19-20H2,1H3/t22-,41?/m1/s1
InChIKey
ANZBOVZOJKXEJJ-MMHPFIAZSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methyl-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.0854 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.09268 250.0
[M+Na]+ 686.07462 258.9
[M-H]- 662.07812 264.4
[M+NH4]+ 681.11922 258.3
[M+K]+ 702.04856 254.8
[M+H-H2O]+ 646.08266 247.4
[M+HCOO]- 708.08360 245.9
[M+CH3COO]- 722.09925 256.1
[M+Na-2H]- 684.06007 247.2
[M]+ 663.08485 259.7
[M]- 663.08595 259.7
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.