CID 3084771

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

Structural Information

Molecular Formula
C31H52O4
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)OCCOC)C)C
InChI
InChI=1S/C31H52O4/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(35-29(32)34-19-18-33-6)14-16-30(23,4)28(25)15-17-31(26,27)5/h10,21-22,24-28H,7-9,11-20H2,1-6H3/t22-,24+,25-,26+,27+,28-,30+,31-/m1/s1
InChIKey
ZKVYTLIHPTTXDU-OXOKZELFSA-N
Compound name
[(3S,8R,9R,10R,13R,14S,17S)-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-methoxyethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.38657 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.39385 229.9
[M+Na]+ 511.37579 229.0
[M-H]- 487.37929 231.5
[M+NH4]+ 506.42039 245.4
[M+K]+ 527.34973 224.7
[M+H-H2O]+ 471.38383 222.6
[M+HCOO]- 533.38477 233.7
[M+CH3COO]- 547.40042 244.1
[M+Na-2H]- 509.36124 222.1
[M]+ 488.38602 228.7
[M]- 488.38712 228.7
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.