CID 137254326

Ifx-1

Structural Information

Molecular Formula
C43H60O6
SMILES
CC(=CC=CC(=CC=C1[C@](C[C@@H](CC1(C)C)OC(=O)C)(C)O)C)C=CC=CC(=CC(=O)/C=C(/C=C/C2C(CC(CC2(C)C)O)(C)C)\C=O)C
InChI
InChI=1S/C43H60O6/c1-30(17-14-18-31(2)19-21-39-42(9,10)27-37(49-33(4)45)28-43(39,11)48)15-12-13-16-32(3)23-35(46)24-34(29-44)20-22-38-40(5,6)25-36(47)26-41(38,7)8/h12-24,29,36-38,47-48H,25-28H2,1-11H3/b15-12?,16-13?,18-14?,22-20+,30-17?,31-19?,32-23?,34-24-,39-21?/t36?,37-,38?,43-/m1/s1
InChIKey
XZAPEHKCHWMSPW-MTALQEDYSA-N
Compound name
[(1R,3R)-4-[(15Z,17E)-16-formyl-18-(4-hydroxy-2,2,6,6-tetramethylcyclohexyl)-3,7,12-trimethyl-14-oxooctadeca-2,4,6,8,10,12,15,17-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

672.43896 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.44624 251.5
[M+Na]+ 695.42818 263.2
[M-H]- 671.43168 255.5
[M+NH4]+ 690.47278 263.4
[M+K]+ 711.40212 262.9
[M+H-H2O]+ 655.43622 243.4
[M+HCOO]- 717.43716 260.5
[M+CH3COO]- 731.45281 272.4
[M+Na-2H]- 693.41363 231.5
[M]+ 672.43841 248.4
[M]- 672.43951 248.4
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.