CID 52499

Ocoteine

Structural Information

Molecular Formula
C21H23NO5
SMILES
CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C5C(=C2OC)OCO5)OC)OC
InChI
InChI=1S/C21H23NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h8-9,14H,5-7,10H2,1-4H3/t14-/m0/s1
InChIKey
XEZKWYLHAOYOCL-AWEZNQCLSA-N
Compound name
(12S)-7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

369.15762 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.164896 186.3
[M+Na]+ 392.146838 195.0
[M-H]- 368.150344 192.6
[M+NH4]+ 387.191443 201.0
[M+K]+ 408.120778 193.5
[M+H-H2O]+ 352.154880 178.0
[M+HCOO]- 414.155821 197.8
[M+CH3COO]- 428.171471 196.6
[M+Na-2H]- 390.132286 189.5
[M]+ 369.15707142 193.2
[M]- 369.15816858 193.2
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