CID 5468146

Nsc665345

Structural Information

Molecular Formula
C28H24N4O14S4
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)C(=O)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC(=O)C4=C(C=C(C=C4)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H24N4O14S4/c29-17-5-9-21(25(11-17)49(41,42)43)27(33)31-19-7-3-15(23(13-19)47(35,36)37)1-2-16-4-8-20(14-24(16)48(38,39)40)32-28(34)22-10-6-18(30)12-26(22)50(44,45)46/h1-14H,29-30H2,(H,31,33)(H,32,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b2-1+
InChIKey
JJRBDRPFDNINMQ-OWOJBTEDSA-N
Compound name
5-amino-2-[[4-[(E)-2-[4-[(4-amino-2-sulfobenzoyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.0172 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.02448 246.1
[M+Na]+ 791.00642 259.2
[M-H]- 767.00992 251.2
[M+NH4]+ 786.05102 253.0
[M+K]+ 806.98036 246.5
[M+H-H2O]+ 751.01446 232.6
[M+HCOO]- 813.01540 254.3
[M+CH3COO]- 827.03105 257.5
[M+Na-2H]- 788.99187 270.5
[M]+ 768.01665 284.5
[M]- 768.01775 284.5
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.