CID 138049411

2248352-90-9

Structural Information

Molecular Formula
C16H27NO4
SMILES
CC(C)(C)OC(=O)N1CCC2CC(CCC2C1)CC(=O)O
InChI
InChI=1S/C16H27NO4/c1-16(2,3)21-15(20)17-7-6-12-8-11(9-14(18)19)4-5-13(12)10-17/h11-13H,4-10H2,1-3H3,(H,18,19)
InChIKey
AJANMJPYZZWUAI-UHFFFAOYSA-N
Compound name
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.194 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.20128 172.0
[M+Na]+ 320.18322 174.4
[M-H]- 296.18672 171.8
[M+NH4]+ 315.22782 186.1
[M+K]+ 336.15716 172.8
[M+H-H2O]+ 280.19126 165.6
[M+HCOO]- 342.19220 181.5
[M+CH3COO]- 356.20785 201.0
[M+Na-2H]- 318.16867 171.8
[M]+ 297.19345 167.9
[M]- 297.19455 167.9
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.