CID 135565375

Reactive blue 21

Structural Information

Molecular Formula
C40H27N9O14S5
SMILES
C1=CC(=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)C4=NC5=NC(=NC6=NC(=NC7=C8C=C(C=CC8=C(N7)N=C3N4)S(=O)(=O)O)C9=C6C=C(C=C9)S(=O)(=O)O)C1=C5C=C(C=C1)S(=O)(=O)O)S(=O)(=O)CCO
InChI
InChI=1S/C40H27N9O14S5/c50-13-14-64(51,52)20-3-1-19(2-4-20)49-65(53,54)21-5-9-25-29(15-21)37-41-33(25)43-38-31-17-23(67(58,59)60)7-11-27(31)35(45-38)47-40-32-18-24(68(61,62)63)8-12-28(32)36(48-40)46-39-30-16-22(66(55,56)57)6-10-26(30)34(42-37)44-39/h1-12,15-18,49-50H,13-14H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,41,42,43,44,45,46,47,48)
InChIKey
HKTAMWNYHWZEFD-UHFFFAOYSA-N
Compound name
33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

1085
Patents

1017.0281 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.0354 289.2
[M+Na]+ 1040.0173 300.4
[M+NH4]+ 1035.0619 295.0
[M+K]+ 1055.9913 298.1
[M-H]- 1016.0208 292.8
[M+Na-2H]- 1038.0028 298.0
[M]+ 1017.0276 294.0
[M]- 1017.0286 294.0
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.