CID 472360

(3s)-2,5-diaza-2-(3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl)-3-benzylspiro[5.5]undecan-1-one

Structural Information

Molecular Formula
C32H45N3O5S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)CC(CN3[C@H](CNC4(C3=O)CCCCC4)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H45N3O5S/c1-40-29-14-16-30(17-15-29)41(38,39)34(22-26-12-6-7-13-26)23-28(36)24-35-27(20-25-10-4-2-5-11-25)21-33-32(31(35)37)18-8-3-9-19-32/h2,4-5,10-11,14-17,26-28,33,36H,3,6-9,12-13,18-24H2,1H3/t27-,28?/m0/s1
InChIKey
BCEKKTUQESVHGP-MBMZGMDYSA-N
Compound name
N-[3-[(3S)-3-benzyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.308 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.31528 235.5
[M+Na]+ 606.29722 232.2
[M-H]- 582.30072 242.3
[M+NH4]+ 601.34182 237.5
[M+K]+ 622.27116 227.6
[M+H-H2O]+ 566.30526 224.6
[M+HCOO]- 628.30620 237.1
[M+CH3COO]- 642.32185 251.2
[M+Na-2H]- 604.28267 230.8
[M]+ 583.30745 229.1
[M]- 583.30855 229.1
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.