CID 407404

C.i. acid blue 5

Structural Information

Molecular Formula
C37H37N2O7S2
SMILES
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC=CC=C4)C=C3)C5=CC(=C(C=C5S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C37H36N2O7S2/c1-3-38(25-27-11-7-5-8-12-27)31-19-15-29(16-20-31)37(33-23-34(40)36(48(44,45)46)24-35(33)47(41,42)43)30-17-21-32(22-18-30)39(4-2)26-28-13-9-6-10-14-28/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46)/p+1
InChIKey
HKTCVYHTGCMMTJ-UHFFFAOYSA-O
Compound name
benzyl-[4-[[4-[benzyl(ethyl)amino]phenyl]-(5-hydroxy-2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

585
Patents

685.2042 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.21148 244.5
[M+Na]+ 708.19342 256.9
[M+NH4]+ 703.23802 248.2
[M+K]+ 724.16736 249.0
[M-H]- 684.19692 253.1
[M+Na-2H]- 706.17887 256.7
[M]+ 685.20365 249.8
[M]- 685.20475 249.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe