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 159.3
[M+Na]+ 298.14135 162.8
[M-H]- 274.14485 162.6
[M+NH4]+ 293.18595 173.0
[M+K]+ 314.11529 164.0
[M+H-H2O]+ 258.14939 153.0
[M+HCOO]- 320.15033 171.4
[M+CH3COO]- 334.16598 168.7
[M+Na-2H]- 296.12680 163.8
[M]+ 275.15158 153.7
[M]- 275.15268 153.7
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.