CID 131752687

(3beta,8x,9x,15x,24x)-8,9-epoxyergosta-5,22-diene-3,15-diol

Structural Information

Molecular Formula
C28H44O3
SMILES
CC(C)C(C)/C=C/C(C)C1CC(C2C1(CCC34C2(O3)CC=C5C4(CCC(C5)O)C)C)O
InChI
InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-16-23(30)24-25(22,5)13-14-28-26(6)11-10-21(29)15-20(26)9-12-27(24,28)31-28/h7-9,17-19,21-24,29-30H,10-16H2,1-6H3/b8-7+
InChIKey
HXIUWYSJPGHECU-BQYQJAHWSA-N
Compound name
14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

428.32904 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 204.4
[M+Na]+ 451.31826 213.2
[M+NH4]+ 446.36286 218.1
[M+K]+ 467.29220 203.6
[M-H]- 427.32176 215.0
[M+Na-2H]- 449.30371 209.6
[M]+ 428.32849 210.5
[M]- 428.32959 210.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.