CID 135484895

5-quinolinesulfonic acid, 8-hydroxy-7-[(e)-[4-[1-[[4-[[4-[[4-[(e)-(5-hydroxy-8-sulfo-6-quinolinyl)azo]-2-sulfobenzoyl]amino]phenyl]sulfonyl]phenyl]amino]ethenyl]-3-sulfophenyl]azo]-

Structural Information

Molecular Formula
C45H32N8O17S5
SMILES
C=C(C1=C(C=C(C=C1)N=NC2=CC(=C3C=CC=NC3=C2O)S(=O)(=O)O)S(=O)(=O)O)NC4=CC=C(C=C4)S(=O)(=O)C5=CC=C(C=C5)NC(=O)C6=C(C=C(C=C6)N=NC7=CC(=C8C(=C7O)C=CC=N8)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C45H32N8O17S5/c1-24(31-16-10-27(20-37(31)72(59,60)61)51-53-36-22-39(74(65,66)67)32-4-2-19-47-42(32)44(36)55)48-25-6-12-29(13-7-25)71(57,58)30-14-8-26(9-15-30)49-45(56)33-17-11-28(21-38(33)73(62,63)64)50-52-35-23-40(75(68,69)70)41-34(43(35)54)5-3-18-46-41/h2-23,48,54-55H,1H2,(H,49,56)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)
InChIKey
UYNSGMQQPAQCDE-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[[4-[1-[4-[4-[[4-[(5-hydroxy-8-sulfoquinolin-6-yl)diazenyl]-2-sulfobenzoyl]amino]phenyl]sulfonylanilino]ethenyl]-3-sulfophenyl]diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1116.049 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.0563 297.1
[M+Na]+ 1139.0382 312.8
[M-H]- 1115.0417 303.9
[M+NH4]+ 1134.0828 305.1
[M+K]+ 1155.0122 296.0
[M+H-H2O]+ 1099.0463 283.7
[M+HCOO]- 1161.0472 305.1
[M+CH3COO]- 1175.0629 306.7
[M+Na-2H]- 1137.0237 318.3
[M]+ 1116.0485 344.6
[M]- 1116.0495 344.6
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.