CID 492224

Trimethyl-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl][?]

Structural Information

Molecular Formula
C25H33F3O5
SMILES
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)CCOCC5=CC=C(C=C5)C(F)(F)F)C
InChI
InChI=1S/C25H33F3O5/c1-15-4-9-20-16(2)21(11-13-29-14-17-5-7-18(8-6-17)25(26,27)28)30-22-24(20)19(15)10-12-23(3,31-22)32-33-24/h5-8,15-16,19-22H,4,9-14H2,1-3H3/t15-,16-,19+,20+,21-,22-,23?,24-/m1/s1
InChIKey
GKFBQFHKGLDBCM-WAKSJLJJSA-N
Compound name
(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.228 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.23528 198.9
[M+Na]+ 493.21722 206.2
[M-H]- 469.22072 203.4
[M+NH4]+ 488.26182 210.4
[M+K]+ 509.19116 203.6
[M+H-H2O]+ 453.22526 193.5
[M+HCOO]- 515.22620 197.9
[M+CH3COO]- 529.24185 204.6
[M+Na-2H]- 491.20267 204.9
[M]+ 470.22745 198.0
[M]- 470.22855 198.0
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.