CID 5289389

N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-benzyloxycarbonyl-piperazine-2-carboxamide

Structural Information

Molecular Formula
C20H23N3O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CCN(C[C@@H]2C(=O)NO)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1
InChIKey
DNGGPLKVDUPXFN-GOSISDBHSA-N
Compound name
benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

449.12567 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.13295 200.4
[M+Na]+ 472.11489 203.3
[M-H]- 448.11839 205.1
[M+NH4]+ 467.15949 204.8
[M+K]+ 488.08883 200.1
[M+H-H2O]+ 432.12293 190.3
[M+HCOO]- 494.12387 210.1
[M+CH3COO]- 508.13952 224.9
[M+Na-2H]- 470.10034 201.4
[M]+ 449.12512 201.6
[M]- 449.12622 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe