CID 381719

Nsc668579

Structural Information

Molecular Formula
C31H32N6O7
SMILES
COC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CN=CN3)NC(=O)C4CCC(=O)N4C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C31H32N6O7/c1-43-30(41)25(13-20-15-33-23-10-6-5-9-22(20)23)36-28(39)24(14-21-16-32-18-34-21)35-29(40)26-11-12-27(38)37(26)31(42)44-17-19-7-3-2-4-8-19/h2-10,15-16,18,24-26,33H,11-14,17H2,1H3,(H,32,34)(H,35,40)(H,36,39)
InChIKey
WVIROHQCACRCMC-UHFFFAOYSA-N
Compound name
benzyl 2-[[3-(1H-imidazol-5-yl)-1-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.2333 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.24058 228.1
[M+Na]+ 623.22252 225.8
[M-H]- 599.22602 235.6
[M+NH4]+ 618.26712 227.8
[M+K]+ 639.19646 224.3
[M+H-H2O]+ 583.23056 218.2
[M+HCOO]- 645.23150 240.2
[M+CH3COO]- 659.24715 255.3
[M+Na-2H]- 621.20797 221.5
[M]+ 600.23275 228.6
[M]- 600.23385 228.6
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.