CID 9574190

2'-2'-[(1,1'biphenyl-4',4-diyl)bis[(hydrazonocarbonyl)amino]-6-amino-1,3-dioxo-1h-benzo[de]isoquinoline-5,8-disulfonic acid

Structural Information

Molecular Formula
C40H28N10O18S4
SMILES
C1=CC(=CC=C1/C=N/NC(=O)NN2C(=O)C3=CC(=C(C4=C3C(=CC(=C4)S(=O)(=O)O)C2=O)N)S(=O)(=O)O)C5=CC=C(C=C5)/C=N/NC(=O)NN6C(=O)C7=CC(=C(C8=C7C(=CC(=C8)S(=O)(=O)O)C6=O)N)S(=O)(=O)O
InChI
InChI=1S/C40H28N10O18S4/c41-33-23-9-21(69(57,58)59)11-25-31(23)27(13-29(33)71(63,64)65)37(53)49(35(25)51)47-39(55)45-43-15-17-1-5-19(6-2-17)20-7-3-18(4-8-20)16-44-46-40(56)48-50-36(52)26-12-22(70(60,61)62)10-24-32(26)28(38(50)54)14-30(34(24)42)72(66,67)68/h1-16H,41-42H2,(H2,45,47,55)(H2,46,48,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b43-15+,44-16+
InChIKey
QVZLEOJRRSPOOX-JMFPDMHVSA-N
Compound name
6-amino-2-[[(E)-[4-[4-[(E)-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)carbamoylhydrazinylidene]methyl]phenyl]phenyl]methylideneamino]carbamoylamino]-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1064.0466 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.0539 300.7
[M+Na]+ 1087.0358 311.2
[M-H]- 1063.0393 304.0
[M+NH4]+ 1082.0804 306.4
[M+K]+ 1103.0098 300.4
[M+H-H2O]+ 1047.0439 289.1
[M+HCOO]- 1109.0448 306.3
[M+CH3COO]- 1123.0605 307.9
[M+Na-2H]- 1085.0213 324.9
[M]+ 1064.0461 339.3
[M]- 1064.0471 339.3
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.