CID 492229

2-(trimethyl[?]yl)ethyl 4-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C25H31F3O6
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=C(C=C5)C(F)(F)F)C
InChI
InChI=1S/C25H31F3O6/c1-14-4-9-19-15(2)20(31-22-24(19)18(14)10-12-23(3,32-22)33-34-24)11-13-30-21(29)16-5-7-17(8-6-16)25(26,27)28/h5-8,14-15,18-20,22H,4,9-13H2,1-3H3/t14-,15-,18+,19+,20-,22-,23?,24-/m1/s1
InChIKey
CNGCHGRYXRPXLY-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 4-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.20728 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.21456 200.1
[M+Na]+ 507.19650 207.3
[M-H]- 483.20000 204.6
[M+NH4]+ 502.24110 211.1
[M+K]+ 523.17044 205.8
[M+H-H2O]+ 467.20454 195.2
[M+HCOO]- 529.20548 198.7
[M+CH3COO]- 543.22113 205.7
[M+Na-2H]- 505.18195 205.8
[M]+ 484.20673 199.5
[M]- 484.20783 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.