CID 492226

2-(trimethyl[?]yl)ethyl 3-fluorobenzoate

Structural Information

Molecular Formula
C24H31FO6
SMILES
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)CCOC(=O)C5=CC(=CC=C5)F)C
InChI
InChI=1S/C24H31FO6/c1-14-7-8-19-15(2)20(10-12-27-21(26)16-5-4-6-17(25)13-16)28-22-24(19)18(14)9-11-23(3,29-22)30-31-24/h4-6,13-15,18-20,22H,7-12H2,1-3H3/t14-,15-,18+,19+,20-,22-,23?,24-/m1/s1
InChIKey
SMKYNUBBGIYNAM-VQIAEVIZSA-N
Compound name
2-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.21048 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21776 193.5
[M+Na]+ 457.19970 200.4
[M-H]- 433.20320 200.0
[M+NH4]+ 452.24430 205.9
[M+K]+ 473.17364 198.7
[M+H-H2O]+ 417.20774 189.2
[M+HCOO]- 479.20868 194.8
[M+CH3COO]- 493.22433 200.1
[M+Na-2H]- 455.18515 199.0
[M]+ 434.20993 194.4
[M]- 434.21103 194.4
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.