CID 136125580

68140-35-2

Structural Information

Molecular Formula
C32H23N5O16S4
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)O)O)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C32H23N5O16S4/c33-29-26(56(48,49)50)13-25(55(45,46)47)19-5-8-22(31(40)28(19)29)36-34-20-6-1-14(10-23(20)38)15-2-7-21(24(39)11-15)35-37-30-18-4-3-17(54(42,43)44)9-16(18)12-27(32(30)41)57(51,52)53/h1-13,38-41H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
KBDLYNLKAAGWMK-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.00226 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.00954 253.2
[M+Na]+ 883.99148 260.8
[M+NH4]+ 879.03608 258.3
[M+K]+ 899.96542 259.5
[M-H]- 859.99498 253.1
[M+Na-2H]- 881.97693 280.4
[M]+ 861.00171 256.7
[M]- 861.00281 256.7
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.