CID 465768

3-furan-ac(meso2-val)phe epoxy deriv.

Structural Information

Molecular Formula
C35H45N3O7S
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)CC4=COC=C4
InChI
InChI=1S/C35H45N3O7S/c1-23(2)27(18-24-12-8-6-9-13-24)36-31(40)21-29-32(45-29)28(19-25-14-10-7-11-15-25)37-34(41)33(35(3,4)46(5,42)43)38-30(39)20-26-16-17-44-22-26/h6-17,22-23,27-29,32-33H,18-21H2,1-5H3,(H,36,40)(H,37,41)(H,38,39)/t27?,28-,29-,32+,33+/m0/s1
InChIKey
HBFQHXBRTLVSIJ-HWYVXOSMSA-N
Compound name
(2R)-2-[[2-(furan-3-yl)acetyl]amino]-3-methyl-N-[(1S)-1-[(2R,3S)-3-[2-[(3-methyl-1-phenylbutan-2-yl)amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-3-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.29785 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.30513 237.6
[M+Na]+ 674.28707 234.6
[M-H]- 650.29057 249.1
[M+NH4]+ 669.33167 231.3
[M+K]+ 690.26101 234.9
[M+H-H2O]+ 634.29511 230.3
[M+HCOO]- 696.29605 246.7
[M+CH3COO]- 710.31170 273.1
[M+Na-2H]- 672.27252 235.9
[M]+ 651.29730 246.0
[M]- 651.29840 246.0
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.