CID 5284194

5beta-bufol

Structural Information

Molecular Formula
C27H48O5
SMILES
C[C@H](CCCC(C)(CO)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/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1
InChIKey
XZDHXPDYLPEFQI-FIMPYCPFSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6,7-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
3
Annotation Hits

7
References

23
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 216.7
[M+Na]+ 475.33942 216.9
[M-H]- 451.34292 212.7
[M+NH4]+ 470.38402 231.0
[M+K]+ 491.31336 211.3
[M+H-H2O]+ 435.34746 213.4
[M+HCOO]- 497.34840 213.3
[M+CH3COO]- 511.36405 228.3
[M+Na-2H]- 473.32487 212.0
[M]+ 452.34965 208.8
[M]- 452.35075 208.8
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