CID 171118702

(22e,24r)-9alpha,11alpha-epoxyergosta-7,22-diene-3beta,5alpha,6beta-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@@]1(C[C@@H]3[C@]4(C2=C[C@H]([C@@]5([C@@]4(CC[C@@H](C5)O)C)O)O)O3)C
InChI
InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-22-13-23(30)27(31)14-19(29)11-12-26(27,6)28(22)24(32-28)15-25(20,21)5/h7-8,13,16-21,23-24,29-31H,9-12,14-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,23+,24+,25+,26-,27-,28-/m0/s1
InChIKey
SDAUBJULDMHGMU-YVCOFDBOSA-N
Compound name
(1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-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 206.1
[M+Na]+ 467.313188 210.9
[M-H]- 443.316694 208.2
[M+NH4]+ 462.357793 220.2
[M+K]+ 483.287128 207.9
[M+H-H2O]+ 427.321230 203.3
[M+HCOO]- 489.322171 204.1
[M+CH3COO]- 503.337821 232.0
[M+Na-2H]- 465.298636 203.5
[M]+ 444.32342142 206.2
[M]- 444.32451858 206.2
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.