CID 14034726

Ergosta-3beta,5alpha,6beta,25-tetrol

Structural Information

Molecular Formula
C28H50O4
SMILES
C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C28H50O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-24,29-32H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1
InChIKey
DDUGSCXKUOFBQJ-UXTULTQLSA-N
Compound name
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

450.3709 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.37818 217.5
[M+Na]+ 473.36012 218.0
[M-H]- 449.36362 214.7
[M+NH4]+ 468.40472 234.4
[M+K]+ 489.33406 212.8
[M+H-H2O]+ 433.36816 214.3
[M+HCOO]- 495.36910 214.2
[M+CH3COO]- 509.38475 230.1
[M+Na-2H]- 471.34557 213.0
[M]+ 450.37035 209.6
[M]- 450.37145 209.6
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