CID 465749

C-pen-oco(meso2-val)phe epoxy deriv.

Structural Information

Molecular Formula
C35H49N3O7S
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)OC4CCCC4
InChI
InChI=1S/C35H49N3O7S/c1-23(2)27(20-24-14-8-6-9-15-24)36-30(39)22-29-31(45-29)28(21-25-16-10-7-11-17-25)37-33(40)32(35(3,4)46(5,42)43)38-34(41)44-26-18-12-13-19-26/h6-11,14-17,23,26-29,31-32H,12-13,18-22H2,1-5H3,(H,36,39)(H,37,40)(H,38,41)/t27?,28-,29-,31+,32+/m0/s1
InChIKey
JCOYJOHVCORIOH-NOXWWCNXSA-N
Compound name
cyclopentyl 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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.3291 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.33638 234.6
[M+Na]+ 678.31832 229.6
[M-H]- 654.32182 244.4
[M+NH4]+ 673.36292 229.3
[M+K]+ 694.29226 229.4
[M+H-H2O]+ 638.32636 227.9
[M+HCOO]- 700.32730 242.0
[M+CH3COO]- 714.34295 272.8
[M+Na-2H]- 676.30377 231.6
[M]+ 655.32855 240.2
[M]- 655.32965 240.2
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.