CID 3064629

105124-62-7

Structural Information

Molecular Formula
C16H21NO3
SMILES
C1C[C@H]2[C@H](C3=CC=CC=C3C1)OCCN2CCC(=O)O
InChI
InChI=1S/C16H21NO3/c18-15(19)8-9-17-10-11-20-16-13-6-2-1-4-12(13)5-3-7-14(16)17/h1-2,4,6,14,16H,3,5,7-11H2,(H,18,19)/t14-,16-/m0/s1
InChIKey
UNVKLUXPXTUVIT-HOCLYGCPSA-N
Compound name
3-[(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.15213 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 163.7
[M+Na]+ 298.14135 172.9
[M+NH4]+ 293.18595 170.8
[M+K]+ 314.11529 168.4
[M-H]- 274.14485 166.0
[M+Na-2H]- 296.12680 166.0
[M]+ 275.15158 165.5
[M]- 275.15268 165.5
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.