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

literature stripe

Patent stripe

patents stripe