CID 136180127

Cuprate(3-), (mu-(5-((4-((6-(4-((2-carboxyphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)-2-hydroxy-4-sulfo-1-naphthalenyl)azo)-3-hydroxy-7-sulfo-1-naphthalenyl)azo)-2-hydroxybenzoato(7-)))di-, trisodium

Structural Information

Molecular Formula
C38H26N8O14S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C3=CC4=C(C=C(C(=C4C=C3)N=NC5=C(C=C(C6=C5C=CC(=C6)S(=O)(=O)O)N=NC7=CC(=C(C=C7)O)C(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C38H26N8O14S2/c1-17-33(42-40-27-5-3-2-4-23(27)37(51)52)36(50)46(45-17)19-7-9-22-25(13-19)32(62(58,59)60)16-31(49)35(22)44-43-34-21-10-8-20(61(55,56)57)14-24(21)28(15-30(34)48)41-39-18-6-11-29(47)26(12-18)38(53)54/h2-16,33,47-49H,1H3,(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
QBRVUYLYUXXJCL-UHFFFAOYSA-N
Compound name
5-[[4-[[6-[4-[(2-carboxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-hydroxy-4-sulfonaphthalen-1-yl]diazenyl]-3-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

882.101 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.10828 282.2
[M+Na]+ 905.09022 294.0
[M-H]- 881.09372 285.6
[M+NH4]+ 900.13482 288.2
[M+K]+ 921.06416 283.0
[M+H-H2O]+ 865.09826 265.6
[M+HCOO]- 927.09920 288.6
[M+CH3COO]- 941.11485 291.0
[M+Na-2H]- 903.07567 303.2
[M]+ 882.10045 323.0
[M]- 882.10155 323.0
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.

Patent stripe

No patent data available for this compound.