CID 6477665

Chembl297598

Structural Information

Molecular Formula
C33H36N4O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)N3C=CC=C(C3=O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H36N4O7/c1-2-43-29(38)16-15-26(21-25-17-18-34-30(25)39)35-31(40)28(20-23-10-5-3-6-11-23)37-19-9-14-27(32(37)41)36-33(42)44-22-24-12-7-4-8-13-24/h3-16,19,25-26,28H,2,17-18,20-22H2,1H3,(H,34,39)(H,35,40)(H,36,42)/b16-15+/t25-,26+,28-/m0/s1
InChIKey
XSXKKZUTUJFKOW-UEFKSYSKSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyridin-1-yl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

600.2584 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.26568 239.7
[M+Na]+ 623.24762 236.7
[M-H]- 599.25112 246.7
[M+NH4]+ 618.29222 237.6
[M+K]+ 639.22156 233.1
[M+H-H2O]+ 583.25566 226.9
[M+HCOO]- 645.25660 253.1
[M+CH3COO]- 659.27225 259.4
[M+Na-2H]- 621.23307 233.5
[M]+ 600.25785 238.8
[M]- 600.25895 238.8
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.