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]+ 363.14385 176.9
[M+Na]+ 385.12579 186.2
[M-H]- 361.12929 183.9
[M+NH4]+ 380.17039 196.0
[M+K]+ 401.09973 184.3
[M+H-H2O]+ 345.13383 174.7
[M+HCOO]- 407.13477 188.5
[M+CH3COO]- 421.15042 214.0
[M+Na-2H]- 383.11124 177.6
[M]+ 362.13602 180.2
[M]- 362.13712 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.