CID 165359829

Dtxsid801334903

Structural Information

Molecular Formula
C31H29N7O17S4
SMILES
CNC(=O)C1=NN(C(=C1C=CC(=CC=C2C(=NN(C2=O)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)C(=O)NC)N4CCCC4=O)O)C5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H29N7O17S4/c1-32-28(40)26-19(30(42)37(34-26)21-14-17(56(44,45)46)7-11-23(21)58(50,51)52)9-5-16(36-13-3-4-25(36)39)6-10-20-27(29(41)33-2)35-38(31(20)43)22-15-18(57(47,48)49)8-12-24(22)59(53,54)55/h5-12,14-15,42H,3-4,13H2,1-2H3,(H,32,40)(H,33,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
BFVUZECCHVDKTD-UHFFFAOYSA-N
Compound name
2-[4-[5-[1-(2,5-disulfophenyl)-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]-3-(2-oxopyrrolidin-1-yl)penta-1,3-dienyl]-5-hydroxy-3-(methylcarbamoyl)pyrazol-1-yl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

899.0503 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.05758 233.5
[M+Na]+ 922.03952 245.3
[M-H]- 898.04302 235.0
[M+NH4]+ 917.08412 238.3
[M+K]+ 938.01346 235.0
[M+H-H2O]+ 882.04756 219.4
[M+HCOO]- 944.04850 239.7
[M+CH3COO]- 958.06415 243.1
[M+Na-2H]- 920.02497 237.6
[M]+ 899.04975 260.6
[M]- 899.05085 260.6
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.