CID 5284254

5beta-cholestane-3alpha,7alpha,12alpha,22,26-pentol

Structural Information

Molecular Formula
C27H48O5
SMILES
C[C@@H]([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)C(CCC(C)CO)O
InChI
InChI=1S/C27H48O5/c1-15(14-28)5-8-22(30)16(2)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15?,16-,17-,18+,19+,20-,21-,22?,23+,24-,25-,26-,27+/m0/s1
InChIKey
DNMOMLRFWQIHJP-ANCCEJGHSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-3,7-dihydroxy-6-methylheptan-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
1
Annotation Hits

0
References

0
Patents

452.3502 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.35748 216.3
[M+Na]+ 475.33942 215.6
[M-H]- 451.34292 212.2
[M+NH4]+ 470.38402 230.4
[M+K]+ 491.31336 210.5
[M+H-H2O]+ 435.34746 212.8
[M+HCOO]- 497.34840 212.4
[M+CH3COO]- 511.36405 229.7
[M+Na-2H]- 473.32487 207.8
[M]+ 452.34965 207.5
[M]- 452.35075 207.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.