CID 5480846

[(1s,2s,4s)-1-benzyl-4-((s)-1-carbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-5-methyl-hexyl]-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C25H41N3O5
SMILES
CC(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/C25H41N3O5/c1-15(2)18(23(31)28-21(16(3)4)22(26)30)14-20(29)19(13-17-11-9-8-10-12-17)27-24(32)33-25(5,6)7/h8-12,15-16,18-21,29H,13-14H2,1-7H3,(H2,26,30)(H,27,32)(H,28,31)/t18-,19-,20-,21-/m0/s1
InChIKey
ZLFISCNTXJHSBQ-TUFLPTIASA-N
Compound name
tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.30463 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.31191 217.5
[M+Na]+ 486.29385 213.9
[M-H]- 462.29735 217.0
[M+NH4]+ 481.33845 212.0
[M+K]+ 502.26779 215.2
[M+H-H2O]+ 446.30189 209.6
[M+HCOO]- 508.30283 195.4
[M+CH3COO]- 522.31848 245.1
[M+Na-2H]- 484.27930 208.0
[M]+ 463.30408 216.7
[M]- 463.30518 216.7
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.