CID 10064672

128073-49-4

Structural Information

Molecular Formula
C17H23NO5
SMILES
CCOC(=O)C1C2=C(CCN1C(=O)OC(C)(C)C)C=C(C=C2)O
InChI
InChI=1S/C17H23NO5/c1-5-22-15(20)14-13-7-6-12(19)10-11(13)8-9-18(14)16(21)23-17(2,3)4/h6-7,10,14,19H,5,8-9H2,1-4H3
InChIKey
HOPREPHTFMBXEI-UHFFFAOYSA-N
Compound name
2-O-tert-butyl 1-O-ethyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

321.15762 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16490 175.1
[M+Na]+ 344.14684 180.9
[M-H]- 320.15034 176.4
[M+NH4]+ 339.19144 188.7
[M+K]+ 360.12078 179.3
[M+H-H2O]+ 304.15488 168.4
[M+HCOO]- 366.15582 188.9
[M+CH3COO]- 380.17147 205.6
[M+Na-2H]- 342.13229 176.8
[M]+ 321.15707 177.4
[M]- 321.15817 177.4
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

patents stripe