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]+ 298.201276 172.0
[M+Na]+ 320.183218 174.4
[M-H]- 296.186724 171.8
[M+NH4]+ 315.227823 186.1
[M+K]+ 336.157158 172.8
[M+H-H2O]+ 280.191260 165.6
[M+HCOO]- 342.192201 181.5
[M+CH3COO]- 356.207851 201.0
[M+Na-2H]- 318.168666 171.8
[M]+ 297.19345142 167.9
[M]- 297.19454858 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.