CID 16131200

6661-29-6

Structural Information

Molecular Formula
C47H34N8O13S2
SMILES
C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)NC(=O)NC5=CC(=C(C=C5)N=NC6=C(C=C7C=C(C=CC7=C6O)NC8=CC=CC=C8)S(=O)(=O)O)C(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C47H34N8O13S2/c56-43-33-15-11-29(48-27-7-3-1-4-8-27)19-25(33)21-39(69(63,64)65)41(43)54-52-37-17-13-31(23-35(37)45(58)59)50-47(62)51-32-14-18-38(36(24-32)46(60)61)53-55-42-40(70(66,67)68)22-26-20-30(12-16-34(26)44(42)57)49-28-9-5-2-6-10-28/h1-24,48-49,56-57H,(H,58,59)(H,60,61)(H2,50,51,62)(H,63,64,65)(H,66,67,68)
InChIKey
UCZFBYFJDCFRHN-UHFFFAOYSA-N
Compound name
2-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-carboxyphenyl]carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

982.1687 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.17598 305.1
[M+Na]+ 1005.1579 317.4
[M-H]- 981.16142 311.9
[M+NH4]+ 1000.2025 312.5
[M+K]+ 1021.1319 307.2
[M+H-H2O]+ 965.16596 286.7
[M+HCOO]- 1027.1669 312.3
[M+CH3COO]- 1041.1826 313.9
[M+Na-2H]- 1003.1434 336.6
[M]+ 982.16815 354.8
[M]- 982.16925 354.8
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.