CID 171117816

1alpha,2alpha:4alpha,5alpha-diepoxy-3alpha,6beta-dihydroxy-ergosta-7,24(28)-dien-6-one-21-oic acid

Structural Information

Molecular Formula
C28H40O6
SMILES
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CCC3C2=C[C@H]([C@]45[C@@]3([C@@H]6[C@@H](O6)[C@H]([C@H]4O5)O)C)O)C)C(=O)O
InChI
InChI=1S/C28H40O6/c1-13(2)14(3)6-7-15(25(31)32)17-8-9-18-16-12-20(29)28-23(34-28)21(30)22-24(33-22)27(28,5)19(16)10-11-26(17,18)4/h12-13,15,17-24,29-30H,3,6-11H2,1-2,4-5H3,(H,31,32)/t15-,17-,18+,19?,20-,21-,22+,23-,24+,26-,27+,28-/m1/s1
InChIKey
BCIFEPPRUZWALS-USNMZFBKSA-N
Compound name
(2R)-2-[(2S,3R,5S,6R,7R,9R,10R,13R,16R,17R)-6,10-dihydroxy-2,17-dimethyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-11-en-16-yl]-6-methyl-5-methylideneheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.2825 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.28978 203.5
[M+Na]+ 495.27172 207.0
[M-H]- 471.27522 206.3
[M+NH4]+ 490.31632 207.8
[M+K]+ 511.24566 206.8
[M+H-H2O]+ 455.27976 202.2
[M+HCOO]- 517.28070 197.5
[M+CH3COO]- 531.29635 241.5
[M+Na-2H]- 493.25717 200.1
[M]+ 472.28195 208.8
[M]- 472.28305 208.8
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.