CID 135570880

68400-56-6

Structural Information

Molecular Formula
C38H25N7O13S3
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=C6C=CC(=CC6=C(C=C5)N=NC7=CC=C(C=C7)NC(=O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H25N7O13S3/c46-36-27-4-2-1-3-26(27)35(61(56,57)58)19-34(36)45-43-31-14-16-33(29-18-23(60(53,54)55)10-12-25(29)31)44-42-30-13-15-32(28-17-22(59(50,51)52)9-11-24(28)30)41-40-21-7-5-20(6-8-21)39-37(47)38(48)49/h1-19,46H,(H,39,47)(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
FHSVKUOXNJFEJC-UHFFFAOYSA-N
Compound name
2-[4-[[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]anilino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

883.06726 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.07454 284.7
[M+Na]+ 906.05648 297.3
[M-H]- 882.05998 290.2
[M+NH4]+ 901.10108 291.9
[M+K]+ 922.03042 285.6
[M+H-H2O]+ 866.06452 269.5
[M+HCOO]- 928.06546 292.3
[M+CH3COO]- 942.08111 294.5
[M+Na-2H]- 904.04193 311.2
[M]+ 883.06671 331.9
[M]- 883.06781 331.9
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.