CID 465767

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

Structural Information

Molecular Formula
C35H45N3O6S2
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=CSC=C4
InChI
InChI=1S/C35H45N3O6S2/c1-23(2)27(18-24-12-8-6-9-13-24)36-31(40)21-29-32(44-29)28(19-25-14-10-7-11-15-25)37-34(41)33(35(3,4)46(5,42)43)38-30(39)20-26-16-17-45-22-26/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
YMZGPLSCFYBBPN-HWYVXOSMSA-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-thiophen-3-ylacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.27496 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.28224 235.3
[M+Na]+ 690.26418 231.6
[M-H]- 666.26768 244.6
[M+NH4]+ 685.30878 229.9
[M+K]+ 706.23812 229.2
[M+H-H2O]+ 650.27222 228.3
[M+HCOO]- 712.27316 240.2
[M+CH3COO]- 726.28881 272.8
[M+Na-2H]- 688.24963 234.1
[M]+ 667.27441 242.5
[M]- 667.27551 242.5
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.