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 280.5
[M+Na]+ 929.12662 293.3
[M-H]- 905.13012 287.9
[M+NH4]+ 924.17122 289.2
[M+K]+ 945.10056 282.6
[M+H-H2O]+ 889.13466 266.4
[M+HCOO]- 951.13560 289.6
[M+CH3COO]- 965.15125 291.9
[M+Na-2H]- 927.11207 319.8
[M]+ 906.13685 338.9
[M]- 906.13795 338.9
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.