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]+ 489.393846 229.9
[M+Na]+ 511.375788 229.0
[M-H]- 487.379294 231.5
[M+NH4]+ 506.420393 245.4
[M+K]+ 527.349728 224.7
[M+H-H2O]+ 471.383830 222.6
[M+HCOO]- 533.384771 233.7
[M+CH3COO]- 547.400421 244.1
[M+Na-2H]- 509.361236 222.1
[M]+ 488.38602142 228.7
[M]- 488.38711858 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.