CID 465763

4-oxo-2-pyran-conh(meso2val)phe epoxy deriv.

Structural Information

Molecular Formula
C37H49N3O8S
SMILES
CC(C)C(CC1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C4=CC(=O)CC(O4)(C)C
InChI
InChI=1S/C37H49N3O8S/c1-23(2)27(18-24-14-10-8-11-15-24)38-31(42)21-29-32(47-29)28(19-25-16-12-9-13-17-25)39-35(44)33(37(5,6)49(7,45)46)40-34(43)30-20-26(41)22-36(3,4)48-30/h8-17,20,23,27-29,32-33H,18-19,21-22H2,1-7H3,(H,38,42)(H,39,44)(H,40,43)/t27?,28-,29-,32+,33+/m0/s1
InChIKey
ALIUZGSCSOKSIZ-HWYVXOSMSA-N
Compound name
2,2-dimethyl-N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[2-[(3-methyl-1-phenylbutan-2-yl)amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methylsulfonyl-1-oxobutan-2-yl]-4-oxo-3H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.32404 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.33132 244.7
[M+Na]+ 718.31326 241.1
[M-H]- 694.31676 254.8
[M+NH4]+ 713.35786 236.7
[M+K]+ 734.28720 243.5
[M+H-H2O]+ 678.32130 237.5
[M+HCOO]- 740.32224 249.5
[M+CH3COO]- 754.33789 283.5
[M+Na-2H]- 716.29871 244.1
[M]+ 695.32349 252.5
[M]- 695.32459 252.5
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.