CID 201539

Benzilate

Structural Information

Molecular Formula
C26H37NO4
SMILES
CCCCCCOC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)OCCN(CC)CC)O
InChI
InChI=1S/C26H37NO4/c1-4-7-8-12-20-30-24-17-15-23(16-18-24)26(29,22-13-10-9-11-14-22)25(28)31-21-19-27(5-2)6-3/h9-11,13-18,29H,4-8,12,19-21H2,1-3H3
InChIKey
VTQHDICZORLCQT-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-(4-hexoxyphenyl)-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

603
Patents

427.27225 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.27953 210.3
[M+Na]+ 450.26147 211.3
[M-H]- 426.26497 215.0
[M+NH4]+ 445.30607 219.2
[M+K]+ 466.23541 208.2
[M+H-H2O]+ 410.26951 200.4
[M+HCOO]- 472.27045 228.9
[M+CH3COO]- 486.28610 232.4
[M+Na-2H]- 448.24692 210.2
[M]+ 427.27170 216.3
[M]- 427.27280 216.3
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.