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]+ 445.33125 206.1
[M+Na]+ 467.31319 210.9
[M-H]- 443.31669 208.2
[M+NH4]+ 462.35779 220.2
[M+K]+ 483.28713 207.9
[M+H-H2O]+ 427.32123 203.3
[M+HCOO]- 489.32217 204.1
[M+CH3COO]- 503.33782 232.0
[M+Na-2H]- 465.29864 203.5
[M]+ 444.32342 206.2
[M]- 444.32452 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.