CID 465756

Bunhco(meso2-val)phe epoxy deriv.

Structural Information

Molecular Formula
C35H52N4O6S
SMILES
CCCCN(C)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]2[C@@H](O2)CC(=O)NC(CC3=CC=CC=C3)C(C)C)C(C)(C)S(=O)(=O)C
InChI
InChI=1S/C35H52N4O6S/c1-8-9-20-39(6)34(42)38-32(35(4,5)46(7,43)44)33(41)37-28(22-26-18-14-11-15-19-26)31-29(45-31)23-30(40)36-27(24(2)3)21-25-16-12-10-13-17-25/h10-19,24,27-29,31-32H,8-9,20-23H2,1-7H3,(H,36,40)(H,37,41)(H,38,42)/t27?,28-,29-,31+,32+/m0/s1
InChIKey
RIZHMFVEZLBYHC-NOXWWCNXSA-N
Compound name
(2R)-2-[[butyl(methyl)carbamoyl]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

656.3608 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.36808 242.3
[M+Na]+ 679.35002 237.7
[M-H]- 655.35352 250.3
[M+NH4]+ 674.39462 236.0
[M+K]+ 695.32396 237.2
[M+H-H2O]+ 639.35806 233.3
[M+HCOO]- 701.35900 251.4
[M+CH3COO]- 715.37465 281.4
[M+Na-2H]- 677.33547 239.3
[M]+ 656.36025 250.8
[M]- 656.36135 250.8
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.