CID 375723

4-[(4-amino-1-methyl-pyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid

Structural Information

Molecular Formula
C16H15N3O7S2
SMILES
CN1C=C(C=C1C(=O)NC2=C3C=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C16H15N3O7S2/c1-19-8-9(17)6-14(19)16(20)18-13-4-5-15(28(24,25)26)12-7-10(27(21,22)23)2-3-11(12)13/h2-8H,17H2,1H3,(H,18,20)(H,21,22,23)(H,24,25,26)
InChIKey
RGWGKRVKPVVMOJ-UHFFFAOYSA-N
Compound name
4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

425.03516 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.04244 193.8
[M+Na]+ 448.02438 202.3
[M-H]- 424.02788 197.6
[M+NH4]+ 443.06898 203.4
[M+K]+ 463.99832 196.9
[M+H-H2O]+ 408.03242 187.9
[M+HCOO]- 470.03336 203.6
[M+CH3COO]- 484.04901 220.3
[M+Na-2H]- 446.00983 198.5
[M]+ 425.03461 198.8
[M]- 425.03571 198.8
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.