CID 472356

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

Structural Information

Molecular Formula
C30H41N3O7S
SMILES
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(=O)OC
InChI
InChI=1S/C30H41N3O7S/c1-30(29(36)40-3)28(35)33(24(18-31-30)17-22-9-5-4-6-10-22)21-25(34)20-32(19-23-11-7-8-12-23)41(37,38)27-15-13-26(39-2)14-16-27/h4-6,9-10,13-16,23-25,31,34H,7-8,11-12,17-21H2,1-3H3/t24-,25?,30?/m0/s1
InChIKey
KVAFEFZORXGKOG-JTYFBONFSA-N
Compound name
methyl (5S)-5-benzyl-4-[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-2-methyl-3-oxopiperazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.26654 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.27382 235.2
[M+Na]+ 610.25576 233.9
[M-H]- 586.25926 241.6
[M+NH4]+ 605.30036 237.2
[M+K]+ 626.22970 231.3
[M+H-H2O]+ 570.26380 225.7
[M+HCOO]- 632.26474 240.0
[M+CH3COO]- 646.28039 253.1
[M+Na-2H]- 608.24121 230.9
[M]+ 587.26599 236.1
[M]- 587.26709 236.1
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.