CID 3000814

Shinjulactone b

Structural Information

Molecular Formula
C19H22O7
SMILES
CC1C2CC(=O)O[C@H]3[C@@]2(C(=C(C1=O)O)[C@@](C3)(C)[C@@H]4C(=CC(=O)O4)C)CO
InChI
InChI=1S/C19H22O7/c1-8-4-12(21)26-17(8)18(3)6-11-19(7-20)10(5-13(22)25-11)9(2)14(23)15(24)16(18)19/h4,9-11,17,20,24H,5-7H2,1-3H3/t9?,10?,11-,17+,18+,19-/m1/s1
InChIKey
SRNFRTSVHROPLE-MPCVZQMTSA-N
Compound name
(2S,4R,12S)-11-hydroxy-12-(hydroxymethyl)-2,9-dimethyl-2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodec-1(11)-ene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13657 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.143846 176.9
[M+Na]+ 385.125788 186.2
[M-H]- 361.129294 183.9
[M+NH4]+ 380.170393 196.0
[M+K]+ 401.099728 184.3
[M+H-H2O]+ 345.133830 174.7
[M+HCOO]- 407.134771 188.5
[M+CH3COO]- 421.150421 214.0
[M+Na-2H]- 383.111236 177.6
[M]+ 362.13602142 180.2
[M]- 362.13711858 180.2
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.