CID 6453659

Cholestane-3,7,12,24,25-pentol

Structural Information

Molecular Formula
C27H48O5
SMILES
C[C@H](CC[C@@H](C(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/C27H48O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKey
NHPWQASMMFUHIZ-YBMOUMCLSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R,5S)-5,6-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
3
Annotation Hits

4
References

17
Patents

452.3502 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.35748 216.0
[M+Na]+ 475.33942 215.9
[M-H]- 451.34292 212.1
[M+NH4]+ 470.38402 230.3
[M+K]+ 491.31336 211.0
[M+H-H2O]+ 435.34746 213.2
[M+HCOO]- 497.34840 211.6
[M+CH3COO]- 511.36405 229.3
[M+Na-2H]- 473.32487 210.3
[M]+ 452.34965 207.6
[M]- 452.35075 207.6
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