CID 3042683

60199-24-8

Structural Information

Molecular Formula
C18H20N4O8S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C(=O)N[C@H](CO)[C@@H](C2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C18H20N4O8S/c1-11-2-8-14(9-3-11)31(29,30)21-20-18(26)17(25)19-15(10-23)16(24)12-4-6-13(7-5-12)22(27)28/h2-9,15-16,21,23-24H,10H2,1H3,(H,19,25)(H,20,26)/t15-,16-/m1/s1
InChIKey
MNLOVMYVUIRREV-HZPDHXFCSA-N
Compound name
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1002 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.10748 192.6
[M+Na]+ 475.08942 191.5
[M-H]- 451.09292 195.2
[M+NH4]+ 470.13402 196.8
[M+K]+ 491.06336 185.4
[M+H-H2O]+ 435.09746 187.8
[M+HCOO]- 497.09840 207.1
[M+CH3COO]- 511.11405 222.7
[M+Na-2H]- 473.07487 197.0
[M]+ 452.09965 190.0
[M]- 452.10075 190.0
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.