CID 168199

Premarrubiin

Structural Information

Molecular Formula
C20H28O4
SMILES
C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C
InChI
InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1
InChIKey
OQLCWZJEAYGVQE-TXWGWWACSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

332.19876 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 174.8
[M+Na]+ 355.187978 182.6
[M-H]- 331.191484 184.6
[M+NH4]+ 350.232583 200.1
[M+K]+ 371.161918 180.7
[M+H-H2O]+ 315.196020 171.5
[M+HCOO]- 377.196961 185.1
[M+CH3COO]- 391.212611 186.0
[M+Na-2H]- 353.173426 176.4
[M]+ 332.19821142 173.5
[M]- 332.19930858 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe