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

50
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 225.8
[M+Na]+ 493.36522 225.4
[M-H]- 469.36872 227.6
[M+NH4]+ 488.40982 242.1
[M+K]+ 509.33916 219.8
[M+H-H2O]+ 453.37326 218.6
[M+HCOO]- 515.37420 229.7
[M+CH3COO]- 529.38985 241.5
[M+Na-2H]- 491.35067 217.7
[M]+ 470.37545 222.4
[M]- 470.37655 222.4
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