CID 62499

Alphazurine a

Structural Information

Molecular Formula
C37H37N2O6S2
SMILES
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC=CC=C4)C=C3)C5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H36N2O6S2/c1-3-38(26-28-11-7-5-8-12-28)32-19-15-30(16-20-32)37(35-24-23-34(46(40,41)42)25-36(35)47(43,44)45)31-17-21-33(22-18-31)39(4-2)27-29-13-9-6-10-14-29/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1
InChIKey
VUXVWHOCQSLYRN-UHFFFAOYSA-O
Compound name
benzyl-[4-[[4-[benzyl(ethyl)amino]phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

5805
Patents

669.2093 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.21658 241.9
[M+Na]+ 692.19852 255.0
[M+NH4]+ 687.24312 246.5
[M+K]+ 708.17246 246.0
[M-H]- 668.20202 251.3
[M+Na-2H]- 690.18397 255.0
[M]+ 669.20875 247.6
[M]- 669.20985 247.6
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