CID 688307

79261-58-8

Structural Information

Molecular Formula
C18H17NO4
SMILES
C1[C@H](N(CC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C18H17NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)/t16-/m0/s1
InChIKey
YWVQGUBCAUFBCP-INIZCTEOSA-N
Compound name
(3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

311.11575 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12303 171.5
[M+Na]+ 334.10497 184.2
[M+NH4]+ 329.14957 178.4
[M+K]+ 350.07891 177.9
[M-H]- 310.10847 174.2
[M+Na-2H]- 332.09042 177.7
[M]+ 311.11520 173.9
[M]- 311.11630 173.9
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

patents stripe