CID 465765

I-proac(meso2-val)phe epoxy deriv.

Structural Information

Molecular Formula
C34H49N3O7S
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)COC(C)C
InChI
InChI=1S/C34H49N3O7S/c1-22(2)26(18-24-14-10-8-11-15-24)35-29(38)20-28-31(44-28)27(19-25-16-12-9-13-17-25)36-33(40)32(34(5,6)45(7,41)42)37-30(39)21-43-23(3)4/h8-17,22-23,26-28,31-32H,18-21H2,1-7H3,(H,35,38)(H,36,40)(H,37,39)/t26?,27-,28-,31+,32+/m0/s1
InChIKey
NOJBIEOKWSJBPR-UAEPVYOUSA-N
Compound name
(2R)-3-methyl-N-[(1S)-1-[(2R,3S)-3-[2-[(3-methyl-1-phenylbutan-2-yl)amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-3-methylsulfonyl-2-[(2-propan-2-yloxyacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.3291 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.33638 236.6
[M+Na]+ 666.31832 232.5
[M-H]- 642.32182 243.6
[M+NH4]+ 661.36292 230.3
[M+K]+ 682.29226 232.0
[M+H-H2O]+ 626.32636 228.2
[M+HCOO]- 688.32730 243.9
[M+CH3COO]- 702.34295 274.5
[M+Na-2H]- 664.30377 233.4
[M]+ 643.32855 245.2
[M]- 643.32965 245.2
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.