CID 61366

Brilliant blue r

Structural Information

Molecular Formula
C45H46N3O7S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC
InChI
InChI=1S/C45H45N3O7S2/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54)/p+1
InChIKey
PLVPREXUKUFADG-UHFFFAOYSA-O
Compound name
[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

109
References

61714
Patents

804.2777 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.28498 269.9
[M+Na]+ 827.26692 282.6
[M+NH4]+ 822.31152 273.0
[M+K]+ 843.24086 273.2
[M-H]- 803.27042 281.3
[M+Na-2H]- 825.25237 284.1
[M]+ 804.27715 276.0
[M]- 804.27825 276.0
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

patents stripe