CID 978342

(3r)-2-{[(9h-fluoren-9-yl)methoxy]carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C25H21NO4
SMILES
C1[C@@H](N(CC2=CC=CC=C21)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O
InChI
InChI=1S/C25H21NO4/c27-24(28)23-13-16-7-1-2-8-17(16)14-26(23)25(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13-15H2,(H,27,28)/t23-/m1/s1
InChIKey
LIRBCUNCXDZOOU-HSZRJFAPSA-N
Compound name
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

399.14706 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15434 194.6
[M+Na]+ 422.13628 200.2
[M-H]- 398.13978 200.6
[M+NH4]+ 417.18088 207.4
[M+K]+ 438.11022 194.3
[M+H-H2O]+ 382.14432 185.2
[M+HCOO]- 444.14526 208.0
[M+CH3COO]- 458.16091 202.8
[M+Na-2H]- 420.12173 195.3
[M]+ 399.14651 194.2
[M]- 399.14761 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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