CID 171117815

4alpha,5alpha-epoxy-ergosta-1,7,24(28)-trien-3,6-dione-21-oic acid

Structural Information

Molecular Formula
C28H36O5
SMILES
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC(=O)[C@]45[C@@]3(C=CC(=O)[C@H]4O5)C)C)C(=O)O
InChI
InChI=1S/C28H36O5/c1-15(2)16(3)6-7-17(25(31)32)19-8-9-20-18-14-23(30)28-24(33-28)22(29)11-13-27(28,5)21(18)10-12-26(19,20)4/h11,13-15,17,19-21,24H,3,6-10,12H2,1-2,4-5H3,(H,31,32)/t17-,19-,20+,21?,24-,26-,27-,28-/m1/s1
InChIKey
FGIZJQSFDGSGPY-GTGRXAKZSA-N
Compound name
(2R)-2-[(2R,6S,8S,12R,15R,16R)-2,16-dimethyl-5,9-dioxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadeca-3,10-dien-15-yl]-6-methyl-5-methylideneheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.2563 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.26358 206.5
[M+Na]+ 475.24552 212.0
[M-H]- 451.24902 211.2
[M+NH4]+ 470.29012 219.2
[M+K]+ 491.21946 208.8
[M+H-H2O]+ 435.25356 202.7
[M+HCOO]- 497.25450 208.8
[M+CH3COO]- 511.27015 237.6
[M+Na-2H]- 473.23097 203.5
[M]+ 452.25575 209.3
[M]- 452.25685 209.3
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.