CID 3033931

23035-93-0

Structural Information

Molecular Formula
C19H25NO4
SMILES
CC(=O)OC1=CC=C(C=C1)CCC(=O)OC2C[C@H]3CC[C@@H](C2)N3C
InChI
InChI=1S/C19H25NO4/c1-13(21)23-17-8-3-14(4-9-17)5-10-19(22)24-18-11-15-6-7-16(12-18)20(15)2/h3-4,8-9,15-16,18H,5-7,10-12H2,1-2H3/t15-,16+,18?
InChIKey
XOIONEZPIOPZKT-BYICEURKSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-acetyloxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.17834 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18562 180.1
[M+Na]+ 354.16756 184.4
[M-H]- 330.17106 183.8
[M+NH4]+ 349.21216 195.7
[M+K]+ 370.14150 181.6
[M+H-H2O]+ 314.17560 172.4
[M+HCOO]- 376.17654 195.1
[M+CH3COO]- 390.19219 210.2
[M+Na-2H]- 352.15301 178.7
[M]+ 331.17779 181.3
[M]- 331.17889 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.