CID 472363

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

Structural Information

Molecular Formula
C30H41N3O5S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)CC(CN3[C@H](CNC(C3=O)CC=C)CC4=CC=CC=C4)O
InChI
InChI=1S/C30H41N3O5S/c1-3-9-29-30(35)33(25(19-31-29)18-23-10-5-4-6-11-23)22-26(34)21-32(20-24-12-7-8-13-24)39(36,37)28-16-14-27(38-2)15-17-28/h3-6,10-11,14-17,24-26,29,31,34H,1,7-9,12-13,18-22H2,2H3/t25-,26?,29?/m0/s1
InChIKey
DVOCJIYKEIOWRY-OIOREYSGSA-N
Compound name
N-[3-[(6S)-6-benzyl-2-oxo-3-prop-2-enylpiperazin-1-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.2767 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.28398 232.6
[M+Na]+ 578.26592 231.3
[M-H]- 554.26942 238.8
[M+NH4]+ 573.31052 234.1
[M+K]+ 594.23986 225.6
[M+H-H2O]+ 538.27396 222.0
[M+HCOO]- 600.27490 237.9
[M+CH3COO]- 614.29055 248.9
[M+Na-2H]- 576.25137 226.0
[M]+ 555.27615 230.6
[M]- 555.27725 230.6
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.