CID 5179133

Chromoionophore xi

Structural Information

Molecular Formula
C38H48O5
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O
InChI
InChI=1S/C38H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-42-38(41)32-21-18-17-20-31(32)37-33-24-22-29(39)27-35(33)43-36-28-30(40)23-25-34(36)37/h17-18,20-25,27-28,39H,2-16,19,26H2,1H3
InChIKey
UDHKRSZNYLYOEP-UHFFFAOYSA-N
Compound name
octadecyl 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

584.35016 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.35744 255.9
[M+Na]+ 607.33938 257.5
[M-H]- 583.34288 260.6
[M+NH4]+ 602.38398 258.5
[M+K]+ 623.31332 250.9
[M+H-H2O]+ 567.34742 242.9
[M+HCOO]- 629.34836 268.2
[M+CH3COO]- 643.36401 260.3
[M+Na-2H]- 605.32483 252.3
[M]+ 584.34961 265.0
[M]- 584.35071 265.0
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