CID 44281769

20695-94-7

Structural Information

Molecular Formula
C28H28N4O4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C28H28N4O4/c29-26(33)24(15-19-9-3-1-4-10-19)31-27(34)25(16-21-17-30-23-14-8-7-13-22(21)23)32-28(35)36-18-20-11-5-2-6-12-20/h1-14,17,24-25,30H,15-16,18H2,(H2,29,33)(H,31,34)(H,32,35)/t24-,25-/m0/s1
InChIKey
MOFIHHRIGQKWJP-DQEYMECFSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

484.21106 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.21834 213.1
[M+Na]+ 507.20028 212.8
[M-H]- 483.20378 219.6
[M+NH4]+ 502.24488 218.1
[M+K]+ 523.17422 208.5
[M+H-H2O]+ 467.20832 202.1
[M+HCOO]- 529.20926 231.6
[M+CH3COO]- 543.22491 241.7
[M+Na-2H]- 505.18573 212.8
[M]+ 484.21051 211.5
[M]- 484.21161 211.5
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

patents stripe