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

178
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 171.0
[M+Na]+ 334.10497 176.1
[M-H]- 310.10847 175.1
[M+NH4]+ 329.14957 183.8
[M+K]+ 350.07891 172.4
[M+H-H2O]+ 294.11301 162.0
[M+HCOO]- 356.11395 187.1
[M+CH3COO]- 370.12960 202.1
[M+Na-2H]- 332.09042 174.0
[M]+ 311.11520 169.5
[M]- 311.11630 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