CID 136180138

2-naphthalenesulfonic acid, 3-((4-(((4-(4-((3-chloro-2-hydroxy-5-sulfophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)phenyl)amino)carbonyl)-2-methylphenyl)azo)-7-(4,5-dihydro-4-((2-hydroxy-3-nitro-5-sulfophenyl)azo)-3-methyl-5-oxo-1h-pyrazol-1-yl)-4-hydroxy-, trisodium salt

Structural Information

Molecular Formula
C44H33ClN12O17S3
SMILES
CC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)N3C(=O)C(C(=N3)C)N=NC4=C(C(=CC(=C4)S(=O)(=O)O)Cl)O)N=NC5=C(C=C6C=C(C=CC6=C5O)N7C(=O)C(C(=N7)C)N=NC8=C(C(=CC(=C8)S(=O)(=O)O)[N+](=O)[O-])O)S(=O)(=O)O
InChI
InChI=1S/C44H33ClN12O17S3/c1-19-12-22(42(61)46-24-5-7-25(8-6-24)55-43(62)36(20(2)53-55)50-48-32-16-27(75(66,67)68)15-30(45)40(32)59)4-11-31(19)47-52-38-35(77(72,73)74)14-23-13-26(9-10-29(23)39(38)58)56-44(63)37(21(3)54-56)51-49-33-17-28(76(69,70)71)18-34(41(33)60)57(64)65/h4-18,36-37,58-60H,1-3H3,(H,46,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)
InChIKey
NAQCSTHRSKPIAX-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[4-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoyl]-2-methylphenyl]diazenyl]-4-hydroxy-7-[4-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1132.0938 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1133.1011 280.7
[M+Na]+ 1155.0830 294.9
[M-H]- 1131.0865 287.0
[M+NH4]+ 1150.1276 288.9
[M+K]+ 1171.0570 284.2
[M+H-H2O]+ 1115.0911 267.7
[M+HCOO]- 1177.0920 289.1
[M+CH3COO]- 1191.1077 291.1
[M+Na-2H]- 1153.0685 310.5
[M]+ 1132.0933 333.0
[M]- 1132.0943 333.0
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.

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No patent data available for this compound.