CID 171118697

(22e,24r)-5alpha,6alpha-epoxy3beta,7alpha,14beta-trihydroxy-ergosta-8,22,dien-15-one

Structural Information

Molecular Formula
C28H42O5
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC(=O)[C@]2([C@@]1(CCC3=C2[C@@H]([C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C)O
InChI
InChI=1S/C28H42O5/c1-15(2)16(3)7-8-17(4)20-13-21(30)28(32)22-19(10-12-26(20,28)6)25(5)11-9-18(29)14-27(25)24(33-27)23(22)31/h7-8,15-18,20,23-24,29,31-32H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,20+,23-,24-,25+,26+,27-,28-/m0/s1
InChIKey
REHUITFAGUCWCE-NYQRUVNGSA-N
Compound name
(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,10,12-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.30322 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.31050 207.2
[M+Na]+ 481.29244 212.9
[M-H]- 457.29594 209.5
[M+NH4]+ 476.33704 220.9
[M+K]+ 497.26638 209.9
[M+H-H2O]+ 441.30048 205.1
[M+HCOO]- 503.30142 205.4
[M+CH3COO]- 517.31707 234.9
[M+Na-2H]- 479.27789 204.8
[M]+ 458.30267 208.7
[M]- 458.30377 208.7
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.