CID 165904055

3-(2-{[(9h-fluoren-9-yl)methoxy]carbonyl}-1,2,3,4-tetrahydroisoquinolin-6-yl)propanoic acid

Structural Information

Molecular Formula
C27H25NO4
SMILES
C1CN(CC2=C1C=C(C=C2)CCC(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C27H25NO4/c29-26(30)12-10-18-9-11-20-16-28(14-13-19(20)15-18)27(31)32-17-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-9,11,15,25H,10,12-14,16-17H2,(H,29,30)
InChIKey
UGTPRGSZCAQOMK-UHFFFAOYSA-N
Compound name
3-[2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.17834 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18562 203.7
[M+Na]+ 450.16756 208.3
[M-H]- 426.17106 209.2
[M+NH4]+ 445.21216 215.2
[M+K]+ 466.14150 202.0
[M+H-H2O]+ 410.17560 193.8
[M+HCOO]- 472.17654 216.3
[M+CH3COO]- 486.19219 211.0
[M+Na-2H]- 448.15301 203.3
[M]+ 427.17779 203.8
[M]- 427.17889 203.8
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.