CID 9547241

(7e,22e)-(3s,6r)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@H](C3=C[C@H](CCC3=C)O)OO)C
InChI
InChI=1S/C28H44O3/c1-18(2)19(3)9-10-21(5)25-13-14-26-22(8-7-15-28(25,26)6)16-27(31-30)24-17-23(29)12-11-20(24)4/h9-10,16-19,21,23,25-27,29-30H,4,7-8,11-15H2,1-3,5-6H3/b10-9+,22-16+/t19-,21+,23-,25+,26-,27+,28+/m0/s1
InChIKey
FIEIGNNJOJBZPX-BGDBOJASSA-N
Compound name
(1S)-3-[(1R,2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroperoxyethyl]-4-methylidenecyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.32904 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 212.9
[M+Na]+ 451.31826 212.0
[M-H]- 427.32176 214.6
[M+NH4]+ 446.36286 225.7
[M+K]+ 467.29220 206.3
[M+H-H2O]+ 411.32630 207.2
[M+HCOO]- 473.32724 218.1
[M+CH3COO]- 487.34289 229.0
[M+Na-2H]- 449.30371 201.5
[M]+ 428.32849 205.4
[M]- 428.32959 205.4
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.