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 220.1
[M+Na]+ 525.17962 224.9
[M-H]- 501.18312 226.9
[M+NH4]+ 520.22422 229.1
[M+K]+ 541.15356 219.1
[M+H-H2O]+ 485.18766 208.7
[M+HCOO]- 547.18860 232.5
[M+CH3COO]- 561.20425 243.4
[M+Na-2H]- 523.16507 217.7
[M]+ 502.18985 218.9
[M]- 502.19095 218.9
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.