CID 165361213

Dtxsid701341371

Structural Information

Molecular Formula
C34H25N5O17S4
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H25N5O17S4/c1-15(40)35-25-14-21(58(48,49)50)9-19-13-29(60(54,55)56)32(34(44)30(19)25)39-37-24-7-3-17(11-27(24)42)16-2-6-23(26(41)10-16)36-38-31-28(59(51,52)53)12-18-8-20(57(45,46)47)4-5-22(18)33(31)43/h2-14,41-44H,1H3,(H,35,40)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
UDAMMIKCFDMWAV-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

903.0128 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.02008 258.3
[M+Na]+ 926.00202 266.2
[M+NH4]+ 921.04662 263.8
[M+K]+ 941.97596 264.7
[M-H]- 902.00552 258.8
[M+Na-2H]- 923.98747 286.7
[M]+ 903.01225 262.2
[M]- 903.01335 262.2
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.