CID 6478206

Chembl96388

Structural Information

Molecular Formula
C34H43N5O7
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)C(=O)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H43N5O7/c1-22(2)18-28(38-34(45)46-21-25-12-8-5-9-13-25)32(43)37-29(19-24-10-6-4-7-11-24)31(42)36-27(14-15-30(35)41)20-26-16-17-39(23(3)40)33(26)44/h4-13,20,22,27-29H,14-19,21H2,1-3H3,(H2,35,41)(H,36,42)(H,37,43)(H,38,45)/b26-20+/t27-,28-,29-/m0/s1
InChIKey
DHQJURIIOOBGLK-NYUCFNANSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-1-(1-acetyl-2-oxopyrrolidin-3-ylidene)-5-amino-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

2
References

0
Patents

633.3162 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.32348 251.3
[M+Na]+ 656.30542 244.3
[M-H]- 632.30892 256.5
[M+NH4]+ 651.35002 249.2
[M+K]+ 672.27936 244.5
[M+H-H2O]+ 616.31346 240.3
[M+HCOO]- 678.31440 264.0
[M+CH3COO]- 692.33005 276.4
[M+Na-2H]- 654.29087 239.9
[M]+ 633.31565 249.2
[M]- 633.31675 249.2
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

No patent data available for this compound.