CID 102292

Dtxsid40889457

Structural Information

Molecular Formula
C33H24N6O17S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)NC3=CC4=CC(=C(C(=C4C=C3)S(=O)(=O)O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)O
InChI
InChI=1S/C33H24N6O17S4/c40-25-7-3-19(57(45,46)47)13-23(25)36-38-29-27(42)11-15-9-18(2-6-22(15)32(29)60(54,55)56)35-33(44)34-17-1-5-21-16(10-17)12-28(59(51,52)53)30(31(21)43)39-37-24-14-20(58(48,49)50)4-8-26(24)41/h1-14,40-43H,(H2,34,35,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
POQRYWYINMBBRD-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[7-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.00806 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.01534 257.5
[M+Na]+ 926.99728 265.6
[M+NH4]+ 922.04188 263.3
[M+K]+ 942.97122 263.5
[M-H]- 903.00078 258.2
[M+Na-2H]- 924.98273 285.9
[M]+ 904.00751 261.8
[M]- 904.00861 261.8
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.