CID 466496

[(1s,2s)-1-benzyl-4-((s)-1-carbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-butyl]-carbamic acid, tert-butyl ester

Structural Information

Molecular Formula
C22H35N3O5
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)CC[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C22H35N3O5/c1-14(2)19(20(23)28)25-18(27)12-11-17(26)16(13-15-9-7-6-8-10-15)24-21(29)30-22(3,4)5/h6-10,14,16-17,19,26H,11-13H2,1-5H3,(H2,23,28)(H,24,29)(H,25,27)/t16-,17-,19-/m0/s1
InChIKey
ANRSVAQZADUCGP-LNLFQRSKSA-N
Compound name
tert-butyl N-[(2S,3S)-6-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.25766 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.26494 205.6
[M+Na]+ 444.24688 203.5
[M-H]- 420.25038 205.4
[M+NH4]+ 439.29148 212.9
[M+K]+ 460.22082 204.0
[M+H-H2O]+ 404.25492 197.5
[M+HCOO]- 466.25586 219.9
[M+CH3COO]- 480.27151 234.6
[M+Na-2H]- 442.23233 199.6
[M]+ 421.25711 204.8
[M]- 421.25821 204.8
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.