CID 375725

Nsc655721

Structural Information

Molecular Formula
C22H19N5O10S2
SMILES
CN1C=C(C=C1C(=O)NC2=C3C=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CN4C)[N+](=O)[O-]
InChI
InChI=1S/C22H19N5O10S2/c1-25-10-12(23-21(28)19-8-13(27(30)31)11-26(19)2)7-18(25)22(29)24-17-5-6-20(39(35,36)37)16-9-14(38(32,33)34)3-4-15(16)17/h3-11H,1-2H3,(H,23,28)(H,24,29)(H,32,33,34)(H,35,36,37)
InChIKey
UNLIZFPGJLSLNU-UHFFFAOYSA-N
Compound name
4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

577.0573 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.06458 225.2
[M+Na]+ 600.04652 228.0
[M-H]- 576.05002 232.0
[M+NH4]+ 595.09112 227.2
[M+K]+ 616.02046 220.9
[M+H-H2O]+ 560.05456 223.3
[M+HCOO]- 622.05550 234.3
[M+CH3COO]- 636.07115 240.8
[M+Na-2H]- 598.03197 232.0
[M]+ 577.05675 229.2
[M]- 577.05785 229.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.