CID 5047015

Chromoionophore xiii

Structural Information

Molecular Formula
C38H44NO4
SMILES
CCCCCCCCCCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](CC)CC)C=C3OC4=C2C=CC5=C4C=CC(=C5)O
InChI
InChI=1S/C38H43NO4/c1-4-7-8-9-10-11-12-15-24-42-38(41)32-17-14-13-16-31(32)36-33-22-19-28(39(5-2)6-3)26-35(33)43-37-30-23-20-29(40)25-27(30)18-21-34(36)37/h13-14,16-23,25-26H,4-12,15,24H2,1-3H3/p+1
InChIKey
CWQOKESXKJHANC-UHFFFAOYSA-O
Compound name
[7-(2-decoxycarbonylphenyl)-3-hydroxybenzo[c]xanthen-10-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

578.327 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.33428 250.6
[M+Na]+ 601.31622 268.7
[M+NH4]+ 596.36082 258.3
[M+K]+ 617.29016 257.1
[M-H]- 577.31972 260.4
[M+Na-2H]- 599.30167 256.6
[M]+ 578.32645 256.7
[M]- 578.32755 256.7
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

No patent data available for this compound.