CID 5275917

(11r)-7-amino-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

Structural Information

Molecular Formula
C18H27NO4
SMILES
C[C@@H]1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)N
InChI
InChI=1S/C18H27NO4/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,20-21H,2-9,19H2,1H3/t12-,14?/m1/s1
InChIKey
WSRWATWSICQNPK-PUODRLBUSA-N
Compound name
(4R)-8-amino-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.194 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20128 176.5
[M+Na]+ 344.18322 180.9
[M-H]- 320.18672 176.6
[M+NH4]+ 339.22782 186.1
[M+K]+ 360.15716 178.7
[M+H-H2O]+ 304.19126 173.7
[M+HCOO]- 366.19220 188.7
[M+CH3COO]- 380.20785 200.2
[M+Na-2H]- 342.16867 175.4
[M]+ 321.19345 167.1
[M]- 321.19455 167.1
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

No patent data available for this compound.