CID 52931520

3beta,27-dihydroxy-5-cholesten-7-one

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)CO
InChI
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
InChIKey
LFNAJBFFWWMSEW-HNFKANRHSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

416.32904 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 207.8
[M+Na]+ 439.31826 213.9
[M+NH4]+ 434.36286 218.0
[M+K]+ 455.29220 205.3
[M-H]- 415.32176 208.6
[M+Na-2H]- 437.30371 206.6
[M]+ 416.32849 208.9
[M]- 416.32959 208.9
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