CID 161807

3beta,6alpha-dihydroxy-5alpha-cholest-9(11)-en-23-one

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CC(=O)CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C27H44O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,16-18,20-22,24-25,28,30H,6-8,10-15H2,1-5H3/t17-,18+,20+,21-,22+,24-,25+,26-,27-/m1/s1
InChIKey
WCONBNFLHMTKFI-GNGILNPGSA-N
Compound name
(2R)-2-[(3S,5S,6S,8S,10S,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

416.32904 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 208.8
[M+Na]+ 439.31826 210.0
[M-H]- 415.32176 209.1
[M+NH4]+ 434.36286 226.3
[M+K]+ 455.29220 204.4
[M+H-H2O]+ 399.32630 203.5
[M+HCOO]- 461.32724 210.9
[M+CH3COO]- 475.34289 228.9
[M+Na-2H]- 437.30371 201.7
[M]+ 416.32849 202.2
[M]- 416.32959 202.2
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