CID 67751609

185207-90-3

Structural Information

Molecular Formula
C29H46F2O
SMILES
CCCCCC[C@H](C)OC1=C(C=C(C=C1F)C2CCC(CC2)C3CCC(CC3)CCC)F
InChI
InChI=1S/C29H46F2O/c1-4-6-7-8-10-21(3)32-29-27(30)19-26(20-28(29)31)25-17-15-24(16-18-25)23-13-11-22(9-5-2)12-14-23/h19-25H,4-18H2,1-3H3/t21-,22?,23?,24?,25?/m0/s1
InChIKey
VDXVHNIYCHTFIC-LTHPYGAZSA-N
Compound name
1,3-difluoro-2-[(2S)-octan-2-yl]oxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

448.35168 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.35896 219.4
[M+Na]+ 471.34090 218.9
[M-H]- 447.34440 223.0
[M+NH4]+ 466.38550 228.0
[M+K]+ 487.31484 212.3
[M+H-H2O]+ 431.34894 207.2
[M+HCOO]- 493.34988 228.0
[M+CH3COO]- 507.36553 238.4
[M+Na-2H]- 469.32635 209.4
[M]+ 448.35113 212.7
[M]- 448.35223 212.7
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

patents stripe