CID 171119007

3beta,4beta-dihydroxyergosta-24(28)-en-23-one

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](CC(=O)C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C
InChI
InChI=1S/C28H44O3/c1-16(2)18(4)25(30)15-17(3)20-9-10-21-19-7-8-23-26(31)24(29)12-14-28(23,6)22(19)11-13-27(20,21)5/h8,16-17,19-22,24,26,29,31H,4,7,9-15H2,1-3,5-6H3/t17-,19+,20-,21+,22+,24+,26-,27-,28-/m1/s1
InChIKey
GTJRAVUXOJWVKK-WOAJFAFRSA-N
Compound name
(6R)-6-[(3S,4R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.32904 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 210.9
[M+Na]+ 451.31826 211.7
[M-H]- 427.32176 211.0
[M+NH4]+ 446.36286 227.8
[M+K]+ 467.29220 205.9
[M+H-H2O]+ 411.32630 206.1
[M+HCOO]- 473.32724 211.9
[M+CH3COO]- 487.34289 232.1
[M+Na-2H]- 449.30371 202.4
[M]+ 428.32849 203.4
[M]- 428.32959 203.4
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.