CID 279064

Convolvine

Structural Information

Molecular Formula
C16H21NO4
SMILES
COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3)OC
InChI
InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3
InChIKey
HDLNHIIKSUHARQ-UHFFFAOYSA-N
Compound name
8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

291.14706 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.154336 167.3
[M+Na]+ 314.136278 172.5
[M-H]- 290.139784 170.1
[M+NH4]+ 309.180883 184.0
[M+K]+ 330.110218 169.6
[M+H-H2O]+ 274.144320 160.2
[M+HCOO]- 336.145261 182.7
[M+CH3COO]- 350.160911 199.4
[M+Na-2H]- 312.121726 168.3
[M]+ 291.14651142 167.0
[M]- 291.14760858 167.0
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