CID 472355

Methyl (5s)-4-(3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl)-3-oxo-5-benzylpiperazine-2-carboxylate

Structural Information

Molecular Formula
C29H39N3O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)CC(CN3[C@H](CNC(C3=O)C(=O)OC)CC4=CC=CC=C4)O
InChI
InChI=1S/C29H39N3O7S/c1-38-25-12-14-26(15-13-25)40(36,37)31(18-22-10-6-7-11-22)19-24(33)20-32-23(16-21-8-4-3-5-9-21)17-30-27(28(32)34)29(35)39-2/h3-5,8-9,12-15,22-24,27,30,33H,6-7,10-11,16-20H2,1-2H3/t23-,24?,27?/m0/s1
InChIKey
TUTMWOJWZLLIGP-HVNPKJTBSA-N
Compound name
methyl (5S)-5-benzyl-4-[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-3-oxopiperazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.25085 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.25813 231.9
[M+Na]+ 596.24007 230.0
[M-H]- 572.24357 238.4
[M+NH4]+ 591.28467 232.4
[M+K]+ 612.21401 227.0
[M+H-H2O]+ 556.24811 221.8
[M+HCOO]- 618.24905 237.0
[M+CH3COO]- 632.26470 250.8
[M+Na-2H]- 594.22552 226.1
[M]+ 573.25030 231.9
[M]- 573.25140 231.9
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.