CID 136813140

1h-pyrazole-3-carboxylic acid, 1-(3-((6-((4-aminobenzoyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)phenyl)-4,5-dihydro-4-((2-methoxy-4-((3-sulfophenyl)azo)phenyl)azo)-5-oxo-, trisodium salt

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 290.3
[M+Na]+ 929.13782 301.6
[M-H]- 905.14132 293.5
[M+NH4]+ 924.18242 296.3
[M+K]+ 945.11176 292.2
[M+H-H2O]+ 889.14586 271.7
[M+HCOO]- 951.14680 296.3
[M+CH3COO]- 965.16245 298.4
[M+Na-2H]- 927.12327 314.7
[M]+ 906.14805 334.3
[M]- 906.14915 334.3
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.