CID 58351938

240129-21-9

Structural Information

Molecular Formula
C27H39F7O2
SMILES
C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)F)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C
InChI
InChI=1S/C27H39F7O2/c1-15(5-4-10-25(28,26(29,30)31)27(32,33)34)18-6-7-19-17-13-21-24(36-21)14-16(35)8-12-23(24,3)20(17)9-11-22(18,19)2/h15-21,35H,4-14H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+,22-,23-,24+/m1/s1
InChIKey
HYKMGIMCEAITDZ-YGWWPRODSA-N
Compound name
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

528.2838 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.29108 204.8
[M+Na]+ 551.27302 204.4
[M+NH4]+ 546.31762 208.1
[M+K]+ 567.24696 201.1
[M-H]- 527.27652 202.2
[M+Na-2H]- 549.25847 202.9
[M]+ 528.28325 204.4
[M]- 528.28435 204.4
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

patents stripe