CID 171351563

Chembl5289445

Structural Information

Molecular Formula
C32H37F6NO6
SMILES
C[C@@H]1C[C@H]([C@H](C2=CC(=C(C(=C12)OC)OC)C(=O)OC)[C@@H](C)CCC=C(C)C)OC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C32H37F6NO6/c1-16(2)9-8-10-17(3)25-22-15-23(29(40)44-7)27(42-5)28(43-6)26(22)18(4)11-24(25)45-30(41)39-21-13-19(31(33,34)35)12-20(14-21)32(36,37)38/h9,12-15,17-18,24-25H,8,10-11H2,1-7H3,(H,39,41)/t17-,18+,24+,25-/m0/s1
InChIKey
FNIKYYFYONJXKO-ISNLERQRSA-N
Compound name
methyl (5R,7R,8S)-7-[[3,5-bis(trifluoromethyl)phenyl]carbamoyloxy]-3,4-dimethoxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.2525 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.25978 253.9
[M+Na]+ 668.24172 258.1
[M-H]- 644.24522 252.4
[M+NH4]+ 663.28632 255.8
[M+K]+ 684.21566 254.8
[M+H-H2O]+ 628.24976 240.2
[M+HCOO]- 690.25070 257.6
[M+CH3COO]- 704.26635 274.2
[M+Na-2H]- 666.22717 244.3
[M]+ 645.25195 252.9
[M]- 645.25305 252.9
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.