CID 56927846

Reactive blue 5 quinol form(3-)

Structural Information

Molecular Formula
C29H24ClN7O11S3
SMILES
C1=CC=C2C(C3=C(C(C2=C1)O)C(=CC(=C3N)S(=O)(=O)O)NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)O
InChI
InChI=1S/C29H24ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
InChIKey
TWSFSSBSSCLGKM-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.03845 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.04573 242.5
[M+Na]+ 800.02767 255.6
[M-H]- 776.03117 240.8
[M+NH4]+ 795.07227 247.5
[M+K]+ 816.00161 241.9
[M+H-H2O]+ 760.03571 228.1
[M+HCOO]- 822.03665 249.0
[M+CH3COO]- 836.05230 252.3
[M+Na-2H]- 798.01312 259.7
[M]+ 777.03790 277.7
[M]- 777.03900 277.7
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.