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 191.3
[M+Na]+ 460.07852 191.4
[M-H]- 436.08202 194.2
[M+NH4]+ 455.12312 196.6
[M+K]+ 476.05246 185.0
[M+H-H2O]+ 420.08656 187.1
[M+HCOO]- 482.08750 205.0
[M+CH3COO]- 496.10315 217.3
[M+Na-2H]- 458.06397 194.7
[M]+ 437.08875 189.6
[M]- 437.08985 189.6
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.