CID 6478208

Chembl95019

Structural Information

Molecular Formula
C33H43N5O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/2\CCN(C2=O)OC)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H43N5O7/c1-22(2)18-27(37-33(43)45-21-24-12-8-5-9-13-24)31(41)36-28(19-23-10-6-4-7-11-23)30(40)35-26(14-15-29(34)39)20-25-16-17-38(44-3)32(25)42/h4-13,20,22,26-28H,14-19,21H2,1-3H3,(H2,34,39)(H,35,40)(H,36,41)(H,37,43)/b25-20+/t26-,27-,28-/m0/s1
InChIKey
RQBGONXIVYDLMS-YQXVJBJNSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-amino-1-(1-methoxy-2-oxopyrrolidin-3-ylidene)-5-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

621.3162 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.32348 247.8
[M+Na]+ 644.30542 241.1
[M-H]- 620.30892 253.1
[M+NH4]+ 639.35002 246.3
[M+K]+ 660.27936 241.2
[M+H-H2O]+ 604.31346 236.4
[M+HCOO]- 666.31440 261.6
[M+CH3COO]- 680.33005 274.0
[M+Na-2H]- 642.29087 237.9
[M]+ 621.31565 246.7
[M]- 621.31675 246.7
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.