CID 472353

(6s)-1-(3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl)-3,3-dimethyl-6-benzylpiperazin-2-one

Structural Information

Molecular Formula
C29H41N3O5S
SMILES
CC1(C(=O)N([C@H](CN1)CC2=CC=CC=C2)CC(CN(CC3CCCC3)S(=O)(=O)C4=CC=C(C=C4)OC)O)C
InChI
InChI=1S/C29H41N3O5S/c1-29(2)28(34)32(24(18-30-29)17-22-9-5-4-6-10-22)21-25(33)20-31(19-23-11-7-8-12-23)38(35,36)27-15-13-26(37-3)14-16-27/h4-6,9-10,13-16,23-25,30,33H,7-8,11-12,17-21H2,1-3H3/t24-,25?/m0/s1
InChIKey
KWJABYZBGZWTCN-SKCDSABHSA-N
Compound name
N-[3-[(6S)-6-benzyl-3,3-dimethyl-2-oxopiperazin-1-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.2767 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.28398 228.5
[M+Na]+ 566.26592 228.5
[M-H]- 542.26942 235.1
[M+NH4]+ 561.31052 232.8
[M+K]+ 582.23986 224.1
[M+H-H2O]+ 526.27396 218.8
[M+HCOO]- 588.27490 234.1
[M+CH3COO]- 602.29055 246.2
[M+Na-2H]- 564.25137 224.1
[M]+ 543.27615 227.5
[M]- 543.27725 227.5
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.