CID 6478201

Chembl96930

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/C(=O)N2CCCC2=O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H43N5O7/c1-23(2)20-27(38-34(45)46-22-25-12-7-4-8-13-25)33(44)37-28(21-24-10-5-3-6-11-24)32(43)36-26(15-17-29(35)40)16-18-31(42)39-19-9-14-30(39)41/h3-8,10-13,16,18,23,26-28H,9,14-15,17,19-22H2,1-2H3,(H2,35,40)(H,36,43)(H,37,44)(H,38,45)/b18-16+/t26-,27-,28-/m0/s1
InChIKey
URXXZTHJCMIDIZ-CEVLXHJCSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-(2-oxopyrrolidin-1-yl)hept-2-en-4-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

633.3162 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.32348 250.5
[M+Na]+ 656.30542 242.6
[M-H]- 632.30892 255.4
[M+NH4]+ 651.35002 248.2
[M+K]+ 672.27936 242.7
[M+H-H2O]+ 616.31346 239.2
[M+HCOO]- 678.31440 263.3
[M+CH3COO]- 692.33005 274.9
[M+Na-2H]- 654.29087 239.9
[M]+ 633.31565 248.0
[M]- 633.31675 248.0
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.