CID 136075856

73003-72-2

Structural Information

Molecular Formula
C39H30N6O16S4
SMILES
CCOC1=C(C=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H30N6O16S4/c1-2-61-31-12-8-27(19-32(31)63(52,53)54)43-45-36-34(65(58,59)60)18-23-15-25(7-11-30(23)38(36)47)41-39(48)40-24-6-10-29-22(14-24)17-33(64(55,56)57)35(37(29)46)44-42-26-5-3-21-16-28(62(49,50)51)9-4-20(21)13-26/h3-19,46-47H,2H2,1H3,(H2,40,41,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
JFIWJENQPODOFJ-UHFFFAOYSA-N
Compound name
7-[[6-[(4-ethoxy-3-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.0601 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.06738 272.7
[M+Na]+ 989.04932 280.8
[M+NH4]+ 984.09392 278.4
[M+K]+ 1005.0233 278.6
[M-H]- 965.05282 273.9
[M+Na-2H]- 987.03477 300.3
[M]+ 966.05955 277.1
[M]- 966.06065 277.1
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.