CID 136055798

106682-42-2

Structural Information

Molecular Formula
C41H31N9O12S2
SMILES
CCOC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)N=NC3C(=NN(C3=O)C4=CC=CC(=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)NC(=O)C7=CC=CC=C7)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C41H31N9O12S2/c1-2-62-33-22-28(44-43-27-11-7-13-30(21-27)63(56,57)58)15-17-32(33)46-48-36-37(41(54)55)49-50(40(36)53)29-12-6-10-26(20-29)45-47-35-34(64(59,60)61)19-24-18-25(14-16-31(24)38(35)51)42-39(52)23-8-4-3-5-9-23/h3-22,36,51H,2H2,1H3,(H,42,52)(H,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
RRBAGHSRBXAJKM-UHFFFAOYSA-N
Compound name
1-[3-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]-4-[[2-ethoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

905.1534 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.16068 280.0
[M+Na]+ 928.14262 288.0
[M+NH4]+ 923.18722 286.2
[M+K]+ 944.11656 283.9
[M-H]- 904.14612 281.3
[M+Na-2H]- 926.12807 303.0
[M]+ 905.15285 284.9
[M]- 905.15395 284.9
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.