CID 70683724

Chembl2031357

Structural Information

Molecular Formula
C28H26N4O4
SMILES
C1=CC=C2C(=C1)C(=CN2)CCOC3=C(C=CC(=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)N
InChI
InChI=1S/C28H26N4O4/c29-22-10-9-17(14-26(22)36-12-11-18-15-30-23-7-3-1-5-20(18)23)27(33)32-25(28(34)35)13-19-16-31-24-8-4-2-6-21(19)24/h1-10,14-16,25,30-31H,11-13,29H2,(H,32,33)(H,34,35)/t25-/m0/s1
InChIKey
MHKZUOOBZRQJEY-VWLOTQADSA-N
Compound name
(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

482.1954 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20268 209.7
[M+Na]+ 505.18462 214.1
[M-H]- 481.18812 215.8
[M+NH4]+ 500.22922 216.3
[M+K]+ 521.15856 207.5
[M+H-H2O]+ 465.19266 200.4
[M+HCOO]- 527.19360 226.6
[M+CH3COO]- 541.20925 216.2
[M+Na-2H]- 503.17007 209.4
[M]+ 482.19485 210.4
[M]- 482.19595 210.4
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.