CID 106534

68084-09-3

Structural Information

Molecular Formula
C34H27N5O16S4
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C6C=CC(=CC6=CC(=C5O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H27N5O16S4/c1-54-26-11-16(3-7-24(26)36-38-31-22-6-5-20(56(42,43)44)9-18(22)13-29(33(31)40)59(51,52)53)17-4-8-25(27(12-17)55-2)37-39-32-28(58(48,49)50)14-19-10-21(57(45,46)47)15-23(35)30(19)34(32)41/h3-15,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
ASBMQIGDHCKZQT-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[4-[4-[(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

889.03357 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.040846 278.6
[M+Na]+ 912.022788 293.6
[M-H]- 888.026294 284.1
[M+NH4]+ 907.067393 286.1
[M+K]+ 927.996728 279.2
[M+H-H2O]+ 872.030830 267.0
[M+HCOO]- 934.031771 286.8
[M+CH3COO]- 948.047421 289.1
[M+Na-2H]- 910.008236 302.0
[M]+ 889.03302142 319.4
[M]- 889.03411858 319.4
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.