CID 101103129

(14alpha,22e)-14-hydroxyergosta-7,22-diene-3,6-dione

Structural Information

Molecular Formula
C28H42O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)C4[C@@]3(CCC(=O)C4)C)C)O
InChI
InChI=1S/C28H42O3/c1-17(2)18(3)7-8-19(4)21-11-14-28(31)23-16-25(30)24-15-20(29)9-12-26(24,5)22(23)10-13-27(21,28)6/h7-8,16-19,21-22,24,31H,9-15H2,1-6H3/b8-7+/t18-,19+,21+,22-,24?,26+,27+,28+/m0/s1
InChIKey
YVONXZZGYWHPNV-CYHKETEUSA-N
Compound name
(9R,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-14-hydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3134 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.32068 208.3
[M+Na]+ 449.30262 211.4
[M-H]- 425.30612 210.1
[M+NH4]+ 444.34722 228.0
[M+K]+ 465.27656 205.2
[M+H-H2O]+ 409.31066 203.0
[M+HCOO]- 471.31160 212.0
[M+CH3COO]- 485.32725 231.6
[M+Na-2H]- 447.28807 202.5
[M]+ 426.31285 202.8
[M]- 426.31395 202.8
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.