CID 104347

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

Structural Information

Molecular Formula
C31H50O3
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=C)C)C
InChI
InChI=1S/C31H50O3/c1-7-19-33-29(32)34-24-15-17-30(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)31(27,6)18-16-28(25)30/h7,11,21-22,24-28H,1,8-10,12-20H2,2-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKey
MULONECVTATJGA-GTPODGLVSA-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] prop-2-enyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

470.376 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.38328 224.2
[M+Na]+ 493.36522 229.8
[M+NH4]+ 488.40982 234.0
[M+K]+ 509.33916 220.2
[M-H]- 469.36872 225.3
[M+Na-2H]- 491.35067 222.9
[M]+ 470.37545 225.3
[M]- 470.37655 225.3
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