CID 5856033

Brilliant blue g

Structural Information

Molecular Formula
C47H50N3O7S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)/C(=C/3\C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)/C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C
InChI
InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p+1
InChIKey
YVNQAIFQFWTPLQ-UHFFFAOYSA-O
Compound name
[(4E)-4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

722
References

28736
Patents

832.309 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.31628 290.2
[M+Na]+ 855.29822 285.9
[M-H]- 831.30172 303.1
[M+NH4]+ 850.34282 279.8
[M+K]+ 871.27216 276.3
[M+H-H2O]+ 815.30626 277.3
[M+HCOO]- 877.30720 294.1
[M+CH3COO]- 891.32285 295.6
[M+Na-2H]- 853.28367 293.0
[M]+ 832.30845 291.3
[M]- 832.30955 291.3
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