CID 139588631

3beta,4alpha-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one

Structural Information

Molecular Formula
C29H46O4
SMILES
C[C@H](CCC(=C)C(C)COC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C
InChI
InChI=1S/C29H46O4/c1-17(19(3)16-33-6)7-8-18(2)21-9-10-22-20-15-25(31)26-27(32)24(30)12-14-29(26,5)23(20)11-13-28(21,22)4/h15,18-19,21-24,26-27,30,32H,1,7-14,16H2,2-6H3/t18-,19?,21-,22+,23+,24+,26+,27-,28-,29-/m1/s1
InChIKey
XCLVYKBMNARCLH-YARWUZRLSA-N
Compound name
(3S,4S,5R,9R,10R,13R,14R,17R)-3,4-dihydroxy-17-[(2R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.3396 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.34688 217.6
[M+Na]+ 481.32882 218.8
[M-H]- 457.33232 217.6
[M+NH4]+ 476.37342 233.4
[M+K]+ 497.30276 213.1
[M+H-H2O]+ 441.33686 212.5
[M+HCOO]- 503.33780 219.2
[M+CH3COO]- 517.35345 237.5
[M+Na-2H]- 479.31427 209.5
[M]+ 458.33905 212.8
[M]- 458.34015 212.8
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.