CID 170989711

12alpha-hydroxyergosta-7,22,24(28)-triene-3-one

Structural Information

Molecular Formula
C28H42O2
SMILES
C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI
InChI=1S/C28H42O2/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/h7-8,10,17,19-20,23-26,30H,3,9,11-16H2,1-2,4-6H3/b8-7+/t19-,20+,23-,24+,25+,26+,27+,28-/m1/s1
InChIKey
GYNNJLNDLYAULL-DMRBXNIHSA-N
Compound name
(5S,9R,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.31848 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.32576 207.1
[M+Na]+ 433.30770 209.0
[M-H]- 409.31120 208.6
[M+NH4]+ 428.35230 225.5
[M+K]+ 449.28164 202.0
[M+H-H2O]+ 393.31574 201.3
[M+HCOO]- 455.31668 210.6
[M+CH3COO]- 469.33233 229.8
[M+Na-2H]- 431.29315 199.5
[M]+ 410.31793 199.4
[M]- 410.31903 199.4
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.