CID 136813140

Dtxsid20992317

Structural Information

Molecular Formula
C40H30N10O12S2
SMILES
COC1=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)N=C(C7=CC=C(C=C7)N)O)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C40H30N10O12S2/c1-62-32-20-27(44-43-26-5-3-7-29(19-26)63(56,57)58)13-15-31(32)46-48-35-36(40(54)55)49-50(39(35)53)28-6-2-4-25(18-28)45-47-34-33(64(59,60)61)17-22-16-24(12-14-30(22)37(34)51)42-38(52)21-8-10-23(41)11-9-21/h2-20,35,51H,41H2,1H3,(H,42,52)(H,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
WKQXFJNBXOLUIJ-UHFFFAOYSA-N
Compound name
1-[3-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-4-[[2-methoxy-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

906.1486 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.15588 278.6
[M+Na]+ 929.13782 286.7
[M+NH4]+ 924.18242 285.1
[M+K]+ 945.11176 282.4
[M-H]- 905.14132 280.2
[M+Na-2H]- 927.12327 302.0
[M]+ 906.14805 283.9
[M]- 906.14915 283.9
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.