CID 137838533

2137734-29-1

Structural Information

Molecular Formula
C26H23NO5
SMILES
COC1=C2CN(CCC2=C(C=C1)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C26H23NO5/c1-31-24-11-10-21(25(28)29)20-12-13-27(14-22(20)24)26(30)32-15-23-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23/h2-11,23H,12-15H2,1H3,(H,28,29)
InChIKey
PQBVBJALIFPZNH-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonyl)-8-methoxy-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.15762 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.16490 202.8
[M+Na]+ 452.14684 216.2
[M+NH4]+ 447.19144 210.0
[M+K]+ 468.12078 210.5
[M-H]- 428.15034 206.5
[M+Na-2H]- 450.13229 206.5
[M]+ 429.15707 205.7
[M]- 429.15817 205.7
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.