CID 6297

Trypan blue free acid

Structural Information

Molecular Formula
C34H28N6O14S4
SMILES
CC1=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)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
ZBNARPCCDMHDDV-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2911
References

8995
Patents

872.0546 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.06188 280.9
[M+Na]+ 895.04382 296.3
[M-H]- 871.04732 286.6
[M+NH4]+ 890.08842 288.9
[M+K]+ 911.01776 283.1
[M+H-H2O]+ 855.05186 269.3
[M+HCOO]- 917.05280 289.4
[M+CH3COO]- 931.06845 291.6
[M+Na-2H]- 893.02927 306.4
[M]+ 872.05405 324.7
[M]- 872.05515 324.7
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.