CID 472361

(5s)-5-benzyl-4-[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-n-methyl-3-oxo-piperazine-2-carboxamide

Structural Information

Molecular Formula
C29H40N4O6S
SMILES
CNC(=O)C1C(=O)N([C@H](CN1)CC2=CC=CC=C2)CC(CN(CC3CCCC3)S(=O)(=O)C4=CC=C(C=C4)OC)O
InChI
InChI=1S/C29H40N4O6S/c1-30-28(35)27-29(36)33(23(17-31-27)16-21-8-4-3-5-9-21)20-24(34)19-32(18-22-10-6-7-11-22)40(37,38)26-14-12-25(39-2)13-15-26/h3-5,8-9,12-15,22-24,27,31,34H,6-7,10-11,16-20H2,1-2H3,(H,30,35)/t23-,24?,27?/m0/s1
InChIKey
YFQNKBOPEHEPDP-HVNPKJTBSA-N
Compound name
(5S)-5-benzyl-4-[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-methyl-3-oxopiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.26685 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.27413 231.1
[M+Na]+ 595.25607 228.6
[M-H]- 571.25957 237.5
[M+NH4]+ 590.30067 231.5
[M+K]+ 611.23001 224.9
[M+H-H2O]+ 555.26411 220.9
[M+HCOO]- 617.26505 237.0
[M+CH3COO]- 631.28070 254.1
[M+Na-2H]- 593.24152 226.2
[M]+ 572.26630 229.1
[M]- 572.26740 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.