CID 442468

Annotine

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC12C[C@@]34[C@@H]5CCCN3CC=C[C@@]4([C@@H]1C[C@H]5OC2=O)O
InChI
InChI=1S/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/t10-,11-,12-,14?,15+,16+/m1/s1
InChIKey
AAZRLGLWPJJDGC-KPYWPBPJSA-N
Compound name
(1S,2S,10S,11R,13R)-10-hydroxy-16-methyl-14-oxa-6-azapentacyclo[8.7.0.01,6.02,13.011,16]heptadec-8-en-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

275.15213 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 160.8
[M+Na]+ 298.141348 167.2
[M-H]- 274.144854 161.8
[M+NH4]+ 293.185953 185.3
[M+K]+ 314.115288 163.2
[M+H-H2O]+ 258.149390 152.4
[M+HCOO]- 320.150331 166.8
[M+CH3COO]- 334.165981 170.3
[M+Na-2H]- 296.126796 167.4
[M]+ 275.15158142 157.7
[M]- 275.15267858 157.7
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