CID 131876472

240129-40-2

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]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C27H39F7O2/c1-15(5-4-10-25(28,26(29,30)31)27(32,33)34)18-6-7-19-22-20(9-12-24(18,19)3)23(2)11-8-17(35)13-16(23)14-21(22)36/h14-15,17-22,35-36H,4-13H2,1-3H3/t15-,17+,18-,19+,20+,21-,22+,23+,24-/m1/s1
InChIKey
QWJXJQBUJMOZHY-IUXBHNFPSA-N
Compound name
(3S,7S,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]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

528.2838 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.29108 232.2
[M+Na]+ 551.27302 236.0
[M-H]- 527.27652 224.0
[M+NH4]+ 546.31762 245.3
[M+K]+ 567.24696 228.4
[M+H-H2O]+ 511.28106 222.5
[M+HCOO]- 573.28200 224.3
[M+CH3COO]- 587.29765 244.0
[M+Na-2H]- 549.25847 227.3
[M]+ 528.28325 216.6
[M]- 528.28435 216.6
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.