CID 14292007

123613-18-3

Structural Information

Molecular Formula
C35H48F14O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C)C
InChI
InChI=1S/C35H48F14O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-28(20,4)25(22)14-16-29(23,24)5)51-27(50)26(36)30(37,38)31(39,40)32(41,42)33(43,44)34(45,46)35(47,48)49/h18-26H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26?,28+,29-/m1/s1
InChIKey
QYBUWJRMHQVYLH-UANRBNDJSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

766.3431 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.35038 278.5
[M+Na]+ 789.33232 279.7
[M-H]- 765.33582 264.1
[M+NH4]+ 784.37692 282.3
[M+K]+ 805.30626 273.9
[M+H-H2O]+ 749.34036 265.7
[M+HCOO]- 811.34130 257.3
[M+CH3COO]- 825.35695 285.6
[M+Na-2H]- 787.31777 270.1
[M]+ 766.34255 254.6
[M]- 766.34365 254.6
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.