CID 127948

3-[(3s)-1-(2-fluorophenyl)-6-methoxy-2-oxo-3-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)indol-3-yl]propanoic acid

Structural Information

Molecular Formula
C29H27FN2O5
SMILES
COC1=CC2=C(C=C1)[C@](C(=O)N2C3=CC=CC=C3F)(CCC(=O)O)NC(=O)C4CCC5=CC=CC=C5C4
InChI
InChI=1S/C29H27FN2O5/c1-37-21-12-13-22-25(17-21)32(24-9-5-4-8-23(24)30)28(36)29(22,15-14-26(33)34)31-27(35)20-11-10-18-6-2-3-7-19(18)16-20/h2-9,12-13,17,20H,10-11,14-16H2,1H3,(H,31,35)(H,33,34)/t20?,29-/m0/s1
InChIKey
RORYEMYJJAIHBK-PRTIIRGTSA-N
Compound name
3-[(3S)-1-(2-fluorophenyl)-6-methoxy-2-oxo-3-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

502.1904 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.19768 221.9
[M+Na]+ 525.17962 232.6
[M+NH4]+ 520.22422 228.0
[M+K]+ 541.15356 225.5
[M-H]- 501.18312 225.1
[M+Na-2H]- 523.16507 226.6
[M]+ 502.18985 224.1
[M]- 502.19095 224.1
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

No patent data available for this compound.