CID 492486

Formyl-isopropyl-methyl-[(e)-4,4,4-trifluorobutoxyiminomethyl][?]carboxylic acid

Structural Information

Molecular Formula
C24H32F3NO4
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C=NOCCCC(F)(F)F
InChI
InChI=1S/C24H32F3NO4/c1-14(2)19-9-16-10-22(13-29)18-6-5-15(3)17(18)11-21(16,24(19,22)20(30)31)12-28-32-8-4-7-23(25,26)27/h9,12-18H,4-8,10-11H2,1-3H3,(H,30,31)/t15-,16+,17-,18-,21+,22+,24-/m1/s1
InChIKey
WJWUOTOVZPEDNK-DBEVLBTDSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(4,4,4-trifluorobutoxyiminomethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.22833 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.23561 208.4
[M+Na]+ 478.21755 214.2
[M-H]- 454.22105 208.4
[M+NH4]+ 473.26215 231.1
[M+K]+ 494.19149 208.7
[M+H-H2O]+ 438.22559 204.0
[M+HCOO]- 500.22653 217.8
[M+CH3COO]- 514.24218 235.6
[M+Na-2H]- 476.20300 206.3
[M]+ 455.22778 208.4
[M]- 455.22888 208.4
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.