CID 136180109

Cuprate(2-), (4-(hydroxy-kappao)-3-((2-(hydroxy-kappao)-5-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo-kappan1)-1-naphthalenesulfonato(4-))-, dihydrogen

Structural Information

Molecular Formula
C18H16N2O11S3
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=C(C=CC(=C3)S(=O)(=O)CCOS(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C18H16N2O11S3/c21-16-6-5-11(32(23,24)8-7-31-34(28,29)30)9-14(16)19-20-15-10-17(33(25,26)27)12-3-1-2-4-13(12)18(15)22/h1-6,9-10,21-22H,7-8H2,(H,25,26,27)(H,28,29,30)
InChIKey
CLRMXNJGQRQFBU-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.99164 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.99892 211.3
[M+Na]+ 554.98086 217.1
[M+NH4]+ 550.02546 212.3
[M+K]+ 570.95480 212.0
[M-H]- 530.98436 209.3
[M+Na-2H]- 552.96631 214.5
[M]+ 531.99109 212.4
[M]- 531.99219 212.4
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.