CID 21252278

27-nor-5b-cholestane-3a,7a,12a,24,25-pentol

Structural Information

Molecular Formula
C26H46O5
SMILES
C[C@H](CCC(C(C)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/C26H46O5/c1-14(5-8-21(29)15(2)27)18-6-7-19-24-20(13-23(31)26(18,19)4)25(3)10-9-17(28)11-16(25)12-22(24)30/h14-24,27-31H,5-13H2,1-4H3/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,25+,26-/m1/s1
InChIKey
UBCPEZWGUOSYHO-JAPSQKQGSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5,6-dihydroxyheptan-2-yl]-10,13-dimethyl-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
3
Annotation Hits

10
References

6
Patents

438.33453 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.34181 212.1
[M+Na]+ 461.32375 211.9
[M-H]- 437.32725 208.3
[M+NH4]+ 456.36835 226.8
[M+K]+ 477.29769 207.0
[M+H-H2O]+ 421.33179 208.8
[M+HCOO]- 483.33273 208.6
[M+CH3COO]- 497.34838 226.9
[M+Na-2H]- 459.30920 204.1
[M]+ 438.33398 203.1
[M]- 438.33508 203.1
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