CID 161613

249-172-0

Structural Information

Molecular Formula
C35H28N6O15S4
SMILES
CC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=C(C=C(C(=C5C=C4)S(=O)(=O)O)N=NC6=CC(=CC(=C6)C)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O15S4/c1-17-3-8-27(30(11-17)58(48,49)50)39-41-32-31(59(51,52)53)13-19-12-20(4-6-24(19)33(32)43)36-35(44)37-21-5-7-25-26(15-21)29(42)16-28(34(25)60(54,55)56)40-38-22-9-18(2)10-23(14-22)57(45,46)47/h3-16,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
WSOLMQIQOWIESV-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[8-hydroxy-6-[(3-methyl-5-sulfophenyl)diazenyl]-5-sulfonaphthalen-2-yl]carbamoylamino]-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.04956 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.05684 281.2
[M+Na]+ 923.03878 295.5
[M-H]- 899.04228 287.2
[M+NH4]+ 918.08338 288.8
[M+K]+ 939.01272 282.1
[M+H-H2O]+ 883.04682 268.6
[M+HCOO]- 945.04776 289.3
[M+CH3COO]- 959.06341 291.6
[M+Na-2H]- 921.02423 306.6
[M]+ 900.04901 324.8
[M]- 900.05011 324.8
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.