CID 472357

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

Structural Information

Molecular Formula
C32H47N3O5S
SMILES
CC(C)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/C32H47N3O5S/c1-24(2)19-32(3)31(37)35(27(20-33-32)18-25-10-6-5-7-11-25)23-28(36)22-34(21-26-12-8-9-13-26)41(38,39)30-16-14-29(40-4)15-17-30/h5-7,10-11,14-17,24,26-28,33,36H,8-9,12-13,18-23H2,1-4H3/t27-,28?,32?/m0/s1
InChIKey
WQPJCIMMABKIES-UNMCHZSKSA-N
Compound name
N-[3-[(6S)-6-benzyl-3-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.32367 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.33095 238.9
[M+Na]+ 608.31289 237.1
[M-H]- 584.31639 244.9
[M+NH4]+ 603.35749 241.3
[M+K]+ 624.28683 233.0
[M+H-H2O]+ 568.32093 229.1
[M+HCOO]- 630.32187 242.4
[M+CH3COO]- 644.33752 255.5
[M+Na-2H]- 606.29834 232.5
[M]+ 585.32312 238.4
[M]- 585.32422 238.4
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.