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 278.2
[M+Na]+ 926.00202 292.5
[M-H]- 902.00552 284.4
[M+NH4]+ 921.04662 285.7
[M+K]+ 941.97596 278.7
[M+H-H2O]+ 886.01006 266.3
[M+HCOO]- 948.01100 286.3
[M+CH3COO]- 962.02665 288.7
[M+Na-2H]- 923.98747 302.4
[M]+ 903.01225 319.1
[M]- 903.01335 319.1
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.