CID 165474

Blue rx

Structural Information

Molecular Formula
C34H27N5O11S3
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=CC=CC=C6C(=C5)S(=O)(=O)O)O
InChI
InChI=1S/C34H27N5O11S3/c1-17-11-19(7-9-26(17)36-38-28-16-29(52(45,46)47)23-5-3-4-6-24(23)33(28)40)20-8-10-27(18(2)12-20)37-39-32-30(53(48,49)50)14-21-13-22(51(42,43)44)15-25(35)31(21)34(32)41/h3-16,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
NOFURVVUAXWPPB-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

777.0869 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.09418 268.8
[M+Na]+ 800.07612 283.8
[M-H]- 776.07962 273.2
[M+NH4]+ 795.12072 276.3
[M+K]+ 816.05006 270.2
[M+H-H2O]+ 760.08416 255.1
[M+HCOO]- 822.08510 277.1
[M+CH3COO]- 836.10075 279.9
[M+Na-2H]- 798.06157 293.3
[M]+ 777.08635 311.9
[M]- 777.08745 311.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.