CID 170989712

3beta,12alpha-dihydroxyergosta-7,24(28)-diene

Structural Information

Molecular Formula
C28H46O2
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)23-11-12-24-22-10-9-20-15-21(29)13-14-27(20,5)25(22)16-26(30)28(23,24)6/h10,17,19-21,23-26,29-30H,3,7-9,11-16H2,1-2,4-6H3/t19-,20+,21+,23-,24+,25+,26+,27+,28-/m1/s1
InChIKey
MJZWRDOLHZAYBD-UKOHUJIGSA-N
Compound name
(3S,5S,9R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3498 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 210.3
[M+Na]+ 437.33902 211.2
[M-H]- 413.34252 210.4
[M+NH4]+ 432.38362 227.9
[M+K]+ 453.31296 204.6
[M+H-H2O]+ 397.34706 204.8
[M+HCOO]- 459.34800 211.9
[M+CH3COO]- 473.36365 229.6
[M+Na-2H]- 435.32447 202.2
[M]+ 414.34925 202.4
[M]- 414.35035 202.4
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.