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
3
Annotation Hits

109
References

61726
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 281.9
[M+Na]+ 827.26692 277.4
[M-H]- 803.27042 294.6
[M+NH4]+ 822.31152 272.3
[M+K]+ 843.24086 267.5
[M+H-H2O]+ 787.27496 269.3
[M+HCOO]- 849.27590 286.7
[M+CH3COO]- 863.29155 287.9
[M+Na-2H]- 825.25237 286.5
[M]+ 804.27715 281.7
[M]- 804.27825 281.7
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