CID 139586686

2beta,9alpha-dihydroxy-5alpha-methoxyergosta-7, 22-diene

Structural Information

Molecular Formula
C29H48O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CC[C@@]4([C@@]3(C[C@@H](CC4)O)C)OC)O)C
InChI
InChI=1S/C29H48O3/c1-19(2)20(3)8-9-21(4)23-10-11-24-25-13-15-28(32-7)14-12-22(30)18-27(28,6)29(25,31)17-16-26(23,24)5/h8-9,13,19-24,30-31H,10-12,14-18H2,1-7H3/b9-8+/t20-,21+,22+,23+,24-,26+,27-,28-,29+/m0/s1
InChIKey
OZENNGVRVKCACI-PKKZDPMKSA-N
Compound name
(2R,5S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.36035 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.36763 215.8
[M+Na]+ 467.34957 218.0
[M-H]- 443.35307 216.0
[M+NH4]+ 462.39417 236.0
[M+K]+ 483.32351 212.2
[M+H-H2O]+ 427.35761 210.6
[M+HCOO]- 489.35855 217.3
[M+CH3COO]- 503.37420 232.0
[M+Na-2H]- 465.33502 210.9
[M]+ 444.35980 210.5
[M]- 444.36090 210.5
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

No patent data available for this compound.