CID 5284183

5beta-cholestane-2beta,3alpha,7alpha,12alpha,26-pentol

Structural Information

Molecular Formula
C27H48O5
SMILES
C[C@H](CCCC(C)CO)[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(C[C@@H]([C@H](C4)O)O)C)O)O)C
InChI
InChI=1S/C27H48O5/c1-15(14-28)6-5-7-16(2)18-8-9-19-25-20(12-24(32)27(18,19)4)26(3)13-23(31)21(29)10-17(26)11-22(25)30/h15-25,28-32H,5-14H2,1-4H3/t15?,16-,17+,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey
HULTZIXIJZAWNK-QNZXEWCPSA-N
Compound name
(2S,3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-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-2,3,7,12-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

452.3502 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.35748 216.1
[M+Na]+ 475.33942 216.6
[M-H]- 451.34292 212.4
[M+NH4]+ 470.38402 230.6
[M+K]+ 491.31336 210.9
[M+H-H2O]+ 435.34746 212.6
[M+HCOO]- 497.34840 213.2
[M+CH3COO]- 511.36405 230.1
[M+Na-2H]- 473.32487 208.2
[M]+ 452.34965 208.4
[M]- 452.35075 208.4
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

patents stripe