CID 112905

Cholest-5-en-3-ol (3beta)-, 2,2,2-trifluoroethyl carbonate

Structural Information

Molecular Formula
C30H47F3O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OCC(F)(F)F)C)C
InChI
InChI=1S/C30H47F3O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(36-27(34)35-18-30(31,32)33)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1
InChIKey
KOVRJXLBYGVOHW-OHPSOFBHSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

512.3477 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.35498 233.8
[M+Na]+ 535.33692 234.4
[M-H]- 511.34042 231.9
[M+NH4]+ 530.38152 248.4
[M+K]+ 551.31086 228.9
[M+H-H2O]+ 495.34496 224.8
[M+HCOO]- 557.34590 233.2
[M+CH3COO]- 571.36155 246.7
[M+Na-2H]- 533.32237 225.8
[M]+ 512.34715 227.2
[M]- 512.34825 227.2
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