CID 688307

(3s)-2-carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

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

150
Patents

311.11575 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.123026 171.0
[M+Na]+ 334.104968 176.1
[M-H]- 310.108474 175.1
[M+NH4]+ 329.149573 183.8
[M+K]+ 350.078908 172.4
[M+H-H2O]+ 294.113010 162.0
[M+HCOO]- 356.113951 187.1
[M+CH3COO]- 370.129601 202.1
[M+Na-2H]- 332.090416 174.0
[M]+ 311.11520142 169.5
[M]- 311.11629858 169.5
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