CID 160665

5alpha-cyprinol

Structural Information

Molecular Formula
C27H48O5
SMILES
C[C@H](CCCC(CO)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(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
JNMALBXXJSWZQY-BBBUMGABSA-N
Compound name
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)heptan-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

7
References

54
Patents

452.3502 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.35748 216.6
[M+Na]+ 475.33942 216.1
[M-H]- 451.34292 212.4
[M+NH4]+ 470.38402 230.7
[M+K]+ 491.31336 210.3
[M+H-H2O]+ 435.34746 212.5
[M+HCOO]- 497.34840 213.7
[M+CH3COO]- 511.36405 228.7
[M+Na-2H]- 473.32487 209.1
[M]+ 452.34965 208.3
[M]- 452.35075 208.3
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