CID 6478233

Chembl328179

Structural Information

Molecular Formula
C51H56N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(C)C)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C51H56N4O7/c1-4-61-47(57)33-31-43(30-32-46(56)55-51(40-24-14-7-15-25-40,41-26-16-8-17-27-41)42-28-18-9-19-29-42)52-48(58)45(35-38-20-10-5-11-21-38)53-49(59)44(34-37(2)3)54-50(60)62-36-39-22-12-6-13-23-39/h5-29,31,33,37,43-45H,4,30,32,34-36H2,1-3H3,(H,52,58)(H,53,59)(H,54,60)(H,55,56)/b33-31+/t43-,44-,45-/m0/s1
InChIKey
XYIBHXBUSMZIFZ-IGNYUCETSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

836.4149 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.42218 288.4
[M+Na]+ 859.40412 275.4
[M-H]- 835.40762 297.3
[M+NH4]+ 854.44872 275.6
[M+K]+ 875.37806 275.7
[M+H-H2O]+ 819.41216 273.2
[M+HCOO]- 881.41310 298.7
[M+CH3COO]- 895.42875 307.3
[M+Na-2H]- 857.38957 283.0
[M]+ 836.41435 287.1
[M]- 836.41545 287.1
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.