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 293.2
[M+Na]+ 989.04932 307.4
[M-H]- 965.05282 299.2
[M+NH4]+ 984.09392 300.7
[M+K]+ 1005.0233 294.2
[M+H-H2O]+ 949.05736 280.4
[M+HCOO]- 1011.0583 301.0
[M+CH3COO]- 1025.0740 302.9
[M+Na-2H]- 987.03477 317.4
[M]+ 966.05955 337.2
[M]- 966.06065 337.2
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.