CID 472350

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

Structural Information

Molecular Formula
C27H37N3O5S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)CC(CN3[C@H](CNCC3=O)CC4=CC=CC=C4)O
InChI
InChI=1S/C27H37N3O5S/c1-35-25-11-13-26(14-12-25)36(33,34)29(18-22-9-5-6-10-22)19-24(31)20-30-23(16-28-17-27(30)32)15-21-7-3-2-4-8-21/h2-4,7-8,11-14,22-24,28,31H,5-6,9-10,15-20H2,1H3/t23-,24?/m0/s1
InChIKey
GTZGCSDWLASXIF-UXMRNZNESA-N
Compound name
N-[3-[(2S)-2-benzyl-6-oxopiperazin-1-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.2454 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.25268 220.5
[M+Na]+ 538.23462 219.6
[M-H]- 514.23812 227.0
[M+NH4]+ 533.27922 223.6
[M+K]+ 554.20856 214.9
[M+H-H2O]+ 498.24266 210.2
[M+HCOO]- 560.24360 226.8
[M+CH3COO]- 574.25925 239.7
[M+Na-2H]- 536.22007 216.0
[M]+ 515.24485 217.9
[M]- 515.24595 217.9
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.