CID 44154109

72152-64-8

Structural Information

Molecular Formula
C41H29ClN8O15S2
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)OC)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC(=C(C=C7O)[N+](=O)[O-])Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H29ClN8O15S2/c1-18-9-30(34(65-2)16-28(18)45-44-23-5-8-32(51)26(14-23)41(55)56)47-49-38-36(67(62,63)64)13-20-11-22(4-7-25(20)40(38)54)43-21-3-6-24-19(10-21)12-35(66(59,60)61)37(39(24)53)48-46-29-15-27(42)31(50(57)58)17-33(29)52/h3-17,43,51-54H,1-2H3,(H,55,56)(H,59,60,61)(H,62,63,64)
InChIKey
UHIXQEIKPOKTPB-UHFFFAOYSA-N
Compound name
5-[[4-[[6-[[6-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.08826 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.09554 259.6
[M+Na]+ 995.07748 267.0
[M+NH4]+ 990.12208 266.4
[M+K]+ 1011.0514 266.0
[M-H]- 971.08098 261.7
[M+Na-2H]- 993.06293 290.2
[M]+ 972.08771 264.9
[M]- 972.08881 264.9
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.