CID 135853706

71278-41-6

Structural Information

Molecular Formula
C41H30N8O13S2
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C(=C3O)C=CC(=C4N=NC5=C(C=C(C=C5)[N+](=O)[O-])C(=O)O)N)S(=O)(=O)O)OC)N=NC6=CC=CC7=C6C=CC(=C7)S(=O)(=O)O
InChI
InChI=1S/C41H30N8O13S2/c1-61-35-17-21(6-13-33(35)45-43-31-5-3-4-23-16-25(63(55,56)57)9-10-26(23)31)22-7-14-34(36(18-22)62-2)46-48-39-37(64(58,59)60)20-28-27(40(39)50)11-12-30(42)38(28)47-44-32-15-8-24(49(53)54)19-29(32)41(51)52/h3-20,50H,42H2,1-2H3,(H,51,52)(H,55,56,57)(H,58,59,60)
InChIKey
HUMJFNGIZOOHEC-UHFFFAOYSA-N
Compound name
2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[(6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.1374 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.14468 273.0
[M+Na]+ 929.12662 280.2
[M+NH4]+ 924.17122 279.3
[M+K]+ 945.10056 277.6
[M-H]- 905.13012 274.5
[M+Na-2H]- 927.11207 301.3
[M]+ 906.13685 277.9
[M]- 906.13795 277.9
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.