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 258.7
[M+Na]+ 601.31622 261.7
[M-H]- 577.31972 266.6
[M+NH4]+ 596.36082 262.3
[M+K]+ 617.29016 250.2
[M+H-H2O]+ 561.32426 247.3
[M+HCOO]- 623.32520 272.3
[M+CH3COO]- 637.34085 257.5
[M+Na-2H]- 599.30167 259.5
[M]+ 578.32645 265.5
[M]- 578.32755 265.5
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.