CID 6478283

Chembl1182774

Structural Information

Molecular Formula
C34H45N5O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCN2CCOCC2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H45N5O8/c1-2-46-31(41)16-14-27(13-15-30(35)40)36-33(43)29(23-25-9-5-3-6-10-25)37-32(42)28(17-18-39-19-21-45-22-20-39)38-34(44)47-24-26-11-7-4-8-12-26/h3-12,14,16,27-29H,2,13,15,17-24H2,1H3,(H2,35,40)(H,36,43)(H,37,42)(H,38,44)/b16-14+/t27-,28-,29-/m0/s1
InChIKey
AWNBPRWXAGBSTQ-LXYWRLHTSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-morpholin-4-yl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.32684 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.33412 253.5
[M+Na]+ 674.31606 244.1
[M-H]- 650.31956 257.4
[M+NH4]+ 669.36066 246.8
[M+K]+ 690.29000 245.5
[M+H-H2O]+ 634.32410 240.2
[M+HCOO]- 696.32504 264.1
[M+CH3COO]- 710.34069 277.1
[M+Na-2H]- 672.30151 246.6
[M]+ 651.32629 251.5
[M]- 651.32739 251.5
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

No patent data available for this compound.