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 275.7
[M+Na]+ 1155.0830 285.4
[M+NH4]+ 1150.1276 283.6
[M+K]+ 1171.0570 283.3
[M-H]- 1131.0865 279.3
[M+Na-2H]- 1153.0685 302.5
[M]+ 1132.0933 282.3
[M]- 1132.0943 282.3
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.