CID 171118639

Ergosta-6,22e-dien-8beta,18-epoxy-3beta,5beta,9beta-triol

Structural Information

Molecular Formula
C28H44O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@]13CC[C@@]4([C@]2(C=C[C@]5([C@@]4(CC[C@@H](C5)O)C)O)OC3)O
InChI
InChI=1S/C28H44O4/c1-18(2)19(3)6-7-20(4)22-8-9-23-25(22)12-15-28(31)24(5)11-10-21(29)16-26(24,30)13-14-27(23,28)32-17-25/h6-7,13-14,18-23,29-31H,8-12,15-17H2,1-5H3/b7-6+/t19-,20+,21-,22+,23+,24-,25-,26-,27+,28+/m0/s1
InChIKey
HNJRIGGSDAVDIK-ANIMJIRSSA-N
Compound name
(1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.32397 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.331246 212.4
[M+Na]+ 467.313188 214.9
[M-H]- 443.316694 214.1
[M+NH4]+ 462.357793 234.0
[M+K]+ 483.287128 209.7
[M+H-H2O]+ 427.321230 207.8
[M+HCOO]- 489.322171 212.3
[M+CH3COO]- 503.337821 217.4
[M+Na-2H]- 465.298636 208.7
[M]+ 444.32342142 207.0
[M]- 444.32451858 207.0
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.