CID 21668295

2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol

Structural Information

Molecular Formula
C35H54O9
SMILES
C[C@H](CCCC(C)C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(C[C@H]([C@H](C4)O)OC(=O)C)C)OC(=O)C)COC(=O)C)OC(=O)C
InChI
InChI=1S/C35H54O9/c1-19(2)10-9-11-20(3)27-16-30(43-23(6)38)33-32-26(12-13-35(27,33)18-41-21(4)36)34(8)17-31(44-24(7)39)28(40)14-25(34)15-29(32)42-22(5)37/h15,19-20,26-33,40H,9-14,16-18H2,1-8H3/t20-,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+/m1/s1
InChIKey
UMYUPHFXQKVRIH-OVNCJEGASA-N
Compound name
[(2R,3S,7R,8R,9S,10R,13S,14S,15R,17R)-2,7,15-triacetyloxy-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

618.3768 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.38408 245.9
[M+Na]+ 641.36602 244.2
[M-H]- 617.36952 246.0
[M+NH4]+ 636.41062 255.2
[M+K]+ 657.33996 244.0
[M+H-H2O]+ 601.37406 242.0
[M+HCOO]- 663.37500 245.1
[M+CH3COO]- 677.39065 267.6
[M+Na-2H]- 639.35147 235.2
[M]+ 618.37625 249.5
[M]- 618.37735 249.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe