CID 3059589

Brn 5366294

Structural Information

Molecular Formula
C28H25ClN2O5
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C28H25ClN2O5/c1-17-22(16-26(32)30-24(28(34)35)14-18-6-4-3-5-7-18)23-15-21(36-2)12-13-25(23)31(17)27(33)19-8-10-20(29)11-9-19/h3-13,15,24H,14,16H2,1-2H3,(H,30,32)(H,34,35)/t24-/m0/s1
InChIKey
YGBWTKPJKIUQGL-DEOSSOPVSA-N
Compound name
(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.1452 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.15248 220.2
[M+Na]+ 527.13442 233.8
[M+NH4]+ 522.17902 225.0
[M+K]+ 543.10836 228.7
[M-H]- 503.13792 224.5
[M+Na-2H]- 525.11987 226.4
[M]+ 504.14465 223.5
[M]- 504.14575 223.5
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.