CID 415014

Chembl1092089

Structural Information

Molecular Formula
C40H30N8O16S4
SMILES
C1=CC(=CC=C1C(=O)NC2=CC(=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)S(=O)(=O)O)C(=O)NC5=CC(=C(C=C5)N=NC6=C(C=CC7=CC(=CC(=C76)O)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C40H30N8O16S4/c41-27-9-5-21-13-25(65(53,54)55)17-31(49)35(21)37(27)47-45-29-11-7-23(15-33(29)67(59,60)61)43-39(51)19-1-2-20(4-3-19)40(52)44-24-8-12-30(34(16-24)68(62,63)64)46-48-38-28(42)10-6-22-14-26(66(56,57)58)18-32(50)36(22)38/h1-18,49-50H,41-42H2,(H,43,51)(H,44,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
VWOMNDOZUSIURK-UHFFFAOYSA-N
Compound name
6-amino-5-[[4-[[4-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]carbamoyl]benzoyl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1006.0663 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.0736 304.3
[M+Na]+ 1029.0555 318.1
[M-H]- 1005.0590 311.7
[M+NH4]+ 1024.1001 312.2
[M+K]+ 1045.0295 306.7
[M+H-H2O]+ 989.06356 290.3
[M+HCOO]- 1051.0645 312.0
[M+CH3COO]- 1065.0802 313.5
[M+Na-2H]- 1027.0410 332.8
[M]+ 1006.0658 351.4
[M]- 1006.0668 351.4
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.