CID 85962

Erio green b

Structural Information

Molecular Formula
C31H35N2O6S2
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C4C=CC(=CC4=CC(=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H34N2O6S2/c1-5-32(6-2)25-13-9-22(10-14-25)31(23-11-15-26(16-12-23)33(7-3)8-4)30-21-28(41(37,38)39)20-24-19-27(40(34,35)36)17-18-29(24)30/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39)/p+1
InChIKey
FBOFCSLSBCNGMH-UHFFFAOYSA-O
Compound name
[4-[[4-(diethylamino)phenyl]-(3,6-disulfonaphthalen-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

1187
Patents

595.19366 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.20094 227.7
[M+Na]+ 618.18288 238.7
[M+NH4]+ 613.22748 232.3
[M+K]+ 634.15682 231.4
[M-H]- 594.18638 233.0
[M+Na-2H]- 616.16833 235.7
[M]+ 595.19311 231.9
[M]- 595.19421 231.9
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

No patent data available for this compound.