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]+ 445.33125 213.3
[M+Na]+ 467.31319 215.3
[M-H]- 443.31669 212.5
[M+NH4]+ 462.35779 229.3
[M+K]+ 483.28713 209.4
[M+H-H2O]+ 427.32123 209.5
[M+HCOO]- 489.32217 213.3
[M+CH3COO]- 503.33782 232.1
[M+Na-2H]- 465.29864 208.2
[M]+ 444.32342 207.0
[M]- 444.32452 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.