CID 375717

Nsc655717

Structural Information

Molecular Formula
C22H19N5O13S3
SMILES
CN1C=C(C=C1C(=O)NC2=CC3=C(C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)C(=C2)S(=O)(=O)O)NC(=O)C4=CC(=CN4C)[N+](=O)[O-]
InChI
InChI=1S/C22H19N5O13S3/c1-25-9-12(24-22(29)18-6-13(27(30)31)10-26(18)2)4-17(25)21(28)23-11-3-15-16(19(5-11)42(35,36)37)7-14(41(32,33)34)8-20(15)43(38,39)40/h3-10H,1-2H3,(H,23,28)(H,24,29)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
VBNCTTIELKZIMO-UHFFFAOYSA-N
Compound name
7-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

657.01416 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.02144 214.1
[M+Na]+ 680.00338 226.6
[M-H]- 656.00688 218.8
[M+NH4]+ 675.04798 221.5
[M+K]+ 695.97732 218.9
[M+H-H2O]+ 640.01142 202.1
[M+HCOO]- 702.01236 223.4
[M+CH3COO]- 716.02801 249.5
[M+Na-2H]- 677.98883 234.2
[M]+ 657.01361 257.9
[M]- 657.01471 257.9
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.