CID 136075978

69121-23-9

Structural Information

Molecular Formula
C38H28N6O15S4
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)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
InChI
InChI=1S/C38H28N6O15S4/c1-19-12-27(60(48,49)50)8-11-31(19)42-44-35-33(63(57,58)59)18-23-15-25(6-10-30(23)37(35)46)40-38(47)39-24-5-9-29-22(14-24)17-32(62(54,55)56)34(36(29)45)43-41-26-4-2-21-16-28(61(51,52)53)7-3-20(21)13-26/h2-18,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)
InChIKey
KCBYBYSGGBFBIN-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.04956 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.05684 267.9
[M+Na]+ 959.03878 276.0
[M+NH4]+ 954.08338 273.6
[M+K]+ 975.01272 274.0
[M-H]- 935.04228 269.0
[M+Na-2H]- 957.02423 295.5
[M]+ 936.04901 272.3
[M]- 936.05011 272.3
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.