CID 171118638

3beta, 4beta, 20s-trihydroxyergosta-5, 24(28)-dien-16-one

Structural Information

Molecular Formula
C28H44O4
SMILES
CC(C)C(=C)CC[C@@](C)([C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C)O
InChI
InChI=1S/C28H44O4/c1-16(2)17(3)9-14-28(6,32)25-23(30)15-21-18-7-8-20-24(31)22(29)11-13-26(20,4)19(18)10-12-27(21,25)5/h8,16,18-19,21-22,24-25,29,31-32H,3,7,9-15H2,1-2,4-6H3/t18-,19+,21+,22+,24-,25+,26-,27+,28+/m1/s1
InChIKey
DXJRFNXCCPPILW-ZQJDNUGXSA-N
Compound name
(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-17-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.32397 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.331246 213.3
[M+Na]+ 467.313188 215.3
[M-H]- 443.316694 212.5
[M+NH4]+ 462.357793 229.3
[M+K]+ 483.287128 209.4
[M+H-H2O]+ 427.321230 209.5
[M+HCOO]- 489.322171 213.3
[M+CH3COO]- 503.337821 232.1
[M+Na-2H]- 465.298636 208.2
[M]+ 444.32342142 207.0
[M]- 444.32451858 207.0
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

No patent data available for this compound.