CID 6478187

Chembl97647

Structural Information

Molecular Formula
C37H44N4O7
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)C2=CC=C(C=C2)OC)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C37H44N4O7/c1-25(2)22-31(41-37(46)48-24-27-12-8-5-9-13-27)36(45)40-32(23-26-10-6-4-7-11-26)35(44)39-29(17-21-34(38)43)16-20-33(42)28-14-18-30(47-3)19-15-28/h4-16,18-20,25,29,31-32H,17,21-24H2,1-3H3,(H2,38,43)(H,39,44)(H,40,45)(H,41,46)/b20-16+/t29-,31+,32+/m1/s1
InChIKey
CWHZVMDEKDFWRK-WOQDHBBFSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(4-methoxyphenyl)-1,7-dioxohept-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

656.321 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.32828 260.3
[M+Na]+ 679.31022 252.8
[M-H]- 655.31372 265.7
[M+NH4]+ 674.35482 256.3
[M+K]+ 695.28416 252.9
[M+H-H2O]+ 639.31826 247.6
[M+HCOO]- 701.31920 274.7
[M+CH3COO]- 715.33485 281.2
[M+Na-2H]- 677.29567 251.0
[M]+ 656.32045 260.6
[M]- 656.32155 260.6
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

No patent data available for this compound.