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]+ 445.33125 212.4
[M+Na]+ 467.31319 214.9
[M-H]- 443.31669 214.1
[M+NH4]+ 462.35779 234.0
[M+K]+ 483.28713 209.7
[M+H-H2O]+ 427.32123 207.8
[M+HCOO]- 489.32217 212.3
[M+CH3COO]- 503.33782 217.4
[M+Na-2H]- 465.29864 208.7
[M]+ 444.32342 207.0
[M]- 444.32452 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.