CID 145913826

2137786-91-3

Structural Information

Molecular Formula
C25H21NO4
SMILES
C1CN(CC2=C1C=CC=C2C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C25H21NO4/c27-24(28)21-11-5-6-16-12-13-26(14-22(16)21)25(29)30-15-23-19-9-3-1-7-17(19)18-8-2-4-10-20(18)23/h1-11,23H,12-15H2,(H,27,28)
InChIKey
ZIQYITPFLZGKRR-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.14706 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.154336 194.6
[M+Na]+ 422.136278 200.2
[M-H]- 398.139784 200.6
[M+NH4]+ 417.180883 207.4
[M+K]+ 438.110218 194.3
[M+H-H2O]+ 382.144320 185.2
[M+HCOO]- 444.145261 208.0
[M+CH3COO]- 458.160911 202.8
[M+Na-2H]- 420.121726 195.3
[M]+ 399.14651142 194.2
[M]- 399.14760858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.