CID 160380

25,26,26,26,27,27,27-heptafluorocholesterol

Structural Information

Molecular Formula
C27H39F7O
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]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C27H39F7O/c1-16(5-4-12-25(28,26(29,30)31)27(32,33)34)20-8-9-21-19-7-6-17-15-18(35)10-13-23(17,2)22(19)11-14-24(20,21)3/h6,16,18-22,35H,4-5,7-15H2,1-3H3/t16-,18+,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey
DUAIJEYNEJQOCE-OLSVQSNTSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

13
Patents

512.28894 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.29622 230.2
[M+Na]+ 535.27816 233.6
[M-H]- 511.28166 223.0
[M+NH4]+ 530.32276 244.3
[M+K]+ 551.25210 225.8
[M+H-H2O]+ 495.28620 219.4
[M+HCOO]- 557.28714 223.6
[M+CH3COO]- 571.30279 242.9
[M+Na-2H]- 533.26361 225.2
[M]+ 512.28839 214.3
[M]- 512.28949 214.3
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

patents stripe