CID 385612

Nsc676917

Structural Information

Molecular Formula
C22H23N5O10S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O)C(=O)CC(=O)NC3=CC(=CC=C3)OC
InChI
InChI=1S/C22H23N5O10S2/c1-14-21(25-24-15-6-8-18(9-7-15)38(31,32)11-10-37-39(33,34)35)22(30)27(26-14)20(29)13-19(28)23-16-4-3-5-17(12-16)36-2/h3-9,12,21H,10-11,13H2,1-2H3,(H,23,28)(H,33,34,35)
InChIKey
LPUWLNVSEDDHLW-UHFFFAOYSA-N
Compound name
2-[4-[[1-[3-(3-methoxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.0886 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.09588 229.0
[M+Na]+ 604.07782 231.9
[M-H]- 580.08132 236.6
[M+NH4]+ 599.12242 230.4
[M+K]+ 620.05176 229.6
[M+H-H2O]+ 564.08586 219.7
[M+HCOO]- 626.08680 240.4
[M+CH3COO]- 640.10245 254.9
[M+Na-2H]- 602.06327 233.2
[M]+ 581.08805 238.2
[M]- 581.08915 238.2
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.