CID 170989709

(22e,24r)-4alpha,5alpha-epoxyergosta-9alpha,14beta-dihydroxy-7,22-diene-3,6-dione

Structural Information

Molecular Formula
C28H40O5
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@]2([C@@]1(CC[C@]3(C2=CC(=O)[C@]45[C@@]3(CCC(=O)[C@H]4O5)C)O)C)O
InChI
InChI=1S/C28H40O5/c1-16(2)17(3)7-8-18(4)19-9-12-26(31)21-15-22(30)28-23(33-28)20(29)10-11-25(28,6)27(21,32)14-13-24(19,26)5/h7-8,15-19,23,31-32H,9-14H2,1-6H3/b8-7+/t17-,18+,19+,23+,24+,25+,26-,27+,28+/m0/s1
InChIKey
HCSBCEPFNYJQNT-TYHOJMISSA-N
Compound name
(1S,2R,6S,8S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-1,12-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-10-ene-5,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.28757 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.29485 206.7
[M+Na]+ 479.27679 213.2
[M-H]- 455.28029 210.3
[M+NH4]+ 474.32139 222.5
[M+K]+ 495.25073 211.2
[M+H-H2O]+ 439.28483 204.4
[M+HCOO]- 501.28577 206.2
[M+CH3COO]- 515.30142 234.6
[M+Na-2H]- 477.26224 206.2
[M]+ 456.28702 209.4
[M]- 456.28812 209.4
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.