CID 6323191

Mpro n3

Structural Information

Molecular Formula
C35H48N6O8
SMILES
CC1=CC(=NO1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)/C=C/C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
InChIKey
IDBWWEGDLCFCTD-VNEMRZQUSA-N
Compound name
benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

52
Patents

680.35333 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.36061 255.7
[M+Na]+ 703.34255 256.8
[M-H]- 679.34605 258.3
[M+NH4]+ 698.38715 258.4
[M+K]+ 719.31649 255.0
[M+H-H2O]+ 663.35059 235.1
[M+HCOO]- 725.35153 259.3
[M+CH3COO]- 739.36718 283.9
[M+Na-2H]- 701.32800 277.1
[M]+ 680.35278 289.6
[M]- 680.35388 289.6
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