CID 156599377

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

Structural Information

Molecular Formula
C24H20N4O15S4
SMILES
C1=CC2=C(C=C(C=C2S(=O)(=O)O)NN=C3C=CC(=O)C(=NNC4=C(C=CC(=C4)S(=O)(=O)CCOS(=O)(=O)O)O)C3=O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C24H20N4O15S4/c29-19-6-4-14(44(32,33)9-8-43-47(40,41)42)12-18(19)27-28-23-20(30)7-5-17(24(23)31)26-25-13-10-16-15(22(11-13)46(37,38)39)2-1-3-21(16)45(34,35)36/h1-7,10-12,25,27,29H,8-9H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
ZLLPSNCKEPPHAM-UHFFFAOYSA-N
Compound name
3-[2-[5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.9808 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.98808 238.4
[M+Na]+ 754.97002 250.7
[M-H]- 730.97352 241.5
[M+NH4]+ 750.01462 244.4
[M+K]+ 770.94396 237.9
[M+H-H2O]+ 714.97806 226.7
[M+HCOO]- 776.97900 245.9
[M+CH3COO]- 790.99465 273.0
[M+Na-2H]- 752.95547 259.5
[M]+ 731.98025 270.6
[M]- 731.98135 270.6
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.