CID 466499

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

Structural Information

Molecular Formula
C23H37N3O5
SMILES
C[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H](C(C)C)C(=O)N
InChI
InChI=1S/C23H37N3O5/c1-14(2)19(20(24)28)26-21(29)15(3)12-18(27)17(13-16-10-8-7-9-11-16)25-22(30)31-23(4,5)6/h7-11,14-15,17-19,27H,12-13H2,1-6H3,(H2,24,28)(H,25,30)(H,26,29)/t15-,17+,18+,19+/m1/s1
InChIKey
PPPSLCWYJCGPKR-BVBHFADKSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.27332 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.28060 209.4
[M+Na]+ 458.26254 206.8
[M-H]- 434.26604 209.2
[M+NH4]+ 453.30714 216.2
[M+K]+ 474.23648 207.8
[M+H-H2O]+ 418.27058 201.5
[M+HCOO]- 480.27152 222.5
[M+CH3COO]- 494.28717 238.4
[M+Na-2H]- 456.24799 201.9
[M]+ 435.27277 208.4
[M]- 435.27387 208.4
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.