CID 3046487

Ethanediamide, n-(2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)-n'-((4-methylphenyl)sulfonyl)-, (r-(r*,r*))-

Structural Information

Molecular Formula
C18H19N3O8S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)C(=O)N[C@H](CO)[C@@H](C2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C18H19N3O8S/c1-11-2-8-14(9-3-11)30(28,29)20-18(25)17(24)19-15(10-22)16(23)12-4-6-13(7-5-12)21(26)27/h2-9,15-16,22-23H,10H2,1H3,(H,19,24)(H,20,25)/t15-,16-/m1/s1
InChIKey
INHGVTBRFHDODU-HZPDHXFCSA-N
Compound name
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-N'-(4-methylphenyl)sulfonyloxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.0893 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.09658 188.4
[M+Na]+ 460.07852 194.5
[M+NH4]+ 455.12312 190.2
[M+K]+ 476.05246 195.3
[M-H]- 436.08202 188.7
[M+Na-2H]- 458.06397 191.6
[M]+ 437.08875 188.9
[M]- 437.08985 188.9
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.