CID 196302

27-norcholestanehexol

Structural Information

Molecular Formula
C26H46O6
SMILES
C[C@H](CCC(C(CO)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C26H46O6/c1-14(4-7-20(29)22(31)13-27)17-5-6-18-24-19(12-23(32)26(17,18)3)25(2)9-8-16(28)10-15(25)11-21(24)30/h14-24,27-32H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20?,21-,22?,23+,24+,25+,26-/m1/s1
InChIKey
PYLPANOYZCSFOX-UCIVWCSPSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5,6,7-trihydroxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

454.32944 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.33672 210.1
[M+Na]+ 477.31866 211.7
[M+NH4]+ 472.36326 217.3
[M+K]+ 493.29260 207.7
[M-H]- 453.32216 207.2
[M+Na-2H]- 475.30411 204.9
[M]+ 454.32889 209.0
[M]- 454.32999 209.0
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