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 288.5
[M+Na]+ 959.03878 303.0
[M-H]- 935.04228 294.6
[M+NH4]+ 954.08338 296.3
[M+K]+ 975.01272 290.0
[M+H-H2O]+ 919.04682 275.8
[M+HCOO]- 981.04776 296.6
[M+CH3COO]- 995.06341 298.7
[M+Na-2H]- 957.02423 312.8
[M]+ 936.04901 333.6
[M]- 936.05011 333.6
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.