CID 136010203

Cuprate(4-), (4,5-dihydro-4-((8-(hydroxy-kappao)-7-((2-(hydroxy-kappao)-5-methoxy-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo-kappan1)-6-sulfo-2-naphthalenyl)azo)-5-oxo-1-(4-sulfophenyl)-1h-pyrazole-3-carboxylato(6-))-, tetrahydrogen

Structural Information

Molecular Formula
C29H24N6O18S4
SMILES
COC1=C(C=C(C(=C1)N=NC2=C(C=C3C=CC(=CC3=C2O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)S(=O)(=O)O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C29H24N6O18S4/c1-52-21-12-19(20(36)13-22(21)54(41,42)9-8-53-57(49,50)51)31-32-24-23(56(46,47)48)10-14-2-3-15(11-18(14)27(24)37)30-33-25-26(29(39)40)34-35(28(25)38)16-4-6-17(7-5-16)55(43,44)45/h2-7,10-13,25,36-37H,8-9H2,1H3,(H,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
RZRMTRGGKURSKW-UHFFFAOYSA-N
Compound name
4-[[8-hydroxy-7-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.003 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.01028 255.2
[M+Na]+ 894.99222 267.5
[M-H]- 870.99572 258.1
[M+NH4]+ 890.03682 260.8
[M+K]+ 910.96616 254.5
[M+H-H2O]+ 855.00026 242.8
[M+HCOO]- 917.00120 261.9
[M+CH3COO]- 931.01685 264.9
[M+Na-2H]- 892.97767 271.1
[M]+ 872.00245 286.8
[M]- 872.00355 286.8
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.