CID 166362

C.i. reactive blue 49

Structural Information

Molecular Formula
C32H26ClN7O11S3
SMILES
CC1=C(C(=C(C(=C1NC2=NC(=NC(=N2)NC3=CC(=CC=C3)S(=O)(=O)O)Cl)C)S(=O)(=O)O)C)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)O
InChI
InChI=1S/C32H26ClN7O11S3/c1-13-25(36-20-12-21(53(46,47)48)24(34)23-22(20)27(41)18-9-4-5-10-19(18)28(23)42)14(2)29(54(49,50)51)15(3)26(13)37-32-39-30(33)38-31(40-32)35-16-7-6-8-17(11-16)52(43,44)45/h4-12,36H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,35,37,38,39,40)
InChIKey
OYYZSRVQTPSXRG-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1160
Patents

815.0541 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.06138 234.9
[M+Na]+ 838.04332 242.2
[M+NH4]+ 833.08792 239.6
[M+K]+ 854.01726 242.1
[M-H]- 814.04682 234.2
[M+Na-2H]- 836.02877 259.6
[M]+ 815.05355 237.7
[M]- 815.05465 237.7
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

patents stripe