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]+ 322.201276 176.5
[M+Na]+ 344.183218 180.9
[M-H]- 320.186724 176.6
[M+NH4]+ 339.227823 186.1
[M+K]+ 360.157158 178.7
[M+H-H2O]+ 304.191260 173.7
[M+HCOO]- 366.192201 188.7
[M+CH3COO]- 380.207851 200.2
[M+Na-2H]- 342.168666 175.4
[M]+ 321.19345142 167.1
[M]- 321.19454858 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.