CID 465759

Thien-conh(meso2-val)phe epoxy deriv.

Structural Information

Molecular Formula
C34H43N3O6S2
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=CS4
InChI
InChI=1S/C34H43N3O6S2/c1-22(2)25(19-23-13-8-6-9-14-23)35-29(38)21-27-30(43-27)26(20-24-15-10-7-11-16-24)36-33(40)31(34(3,4)45(5,41)42)37-32(39)28-17-12-18-44-28/h6-18,22,25-27,30-31H,19-21H2,1-5H3,(H,35,38)(H,36,40)(H,37,39)/t25?,26-,27-,30+,31+/m0/s1
InChIKey
IYDCMVCYOOHQRB-KSOVVJGJSA-N
Compound name
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]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.25934 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.26662 231.9
[M+Na]+ 676.24856 228.6
[M-H]- 652.25206 241.4
[M+NH4]+ 671.29316 227.0
[M+K]+ 692.22250 226.4
[M+H-H2O]+ 636.25660 225.0
[M+HCOO]- 698.25754 237.1
[M+CH3COO]- 712.27319 270.3
[M+Na-2H]- 674.23401 231.0
[M]+ 653.25879 238.8
[M]- 653.25989 238.8
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.