CID 477160

((s)-1-{(s)-1-[(s)-1-((2r,3s)-3-isobutyl-oxiranyl)-3-methyl-butylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid benzyl ester

Structural Information

Molecular Formula
C31H43N3O5
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C1C(O1)CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H43N3O5/c1-20(2)16-25(28-27(39-28)17-21(3)4)33-29(35)22(5)32-30(36)26(18-23-12-8-6-9-13-23)34-31(37)38-19-24-14-10-7-11-15-24/h6-15,20-22,25-28H,16-19H2,1-5H3,(H,32,36)(H,33,35)(H,34,37)/t22-,25-,26-,27?,28?/m0/s1
InChIKey
HMFSPMVDXAKMSD-JTSKJNFISA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.32025 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.32753 225.4
[M+Na]+ 560.30947 223.4
[M-H]- 536.31297 233.7
[M+NH4]+ 555.35407 223.2
[M+K]+ 576.28341 222.2
[M+H-H2O]+ 520.31751 215.9
[M+HCOO]- 582.31845 241.0
[M+CH3COO]- 596.33410 259.6
[M+Na-2H]- 558.29492 219.2
[M]+ 537.31970 230.7
[M]- 537.32080 230.7
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.