CID 466587

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

Structural Information

Molecular Formula
C25H41N3O5
SMILES
CCC[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/c1-7-11-18(23(31)28-21(16(2)3)22(26)30)15-20(29)19(14-17-12-9-8-10-13-17)27-24(32)33-25(4,5)6/h8-10,12-13,16,18-21,29H,7,11,14-15H2,1-6H3,(H2,26,30)(H,27,32)(H,28,31)/t18-,19+,20+,21+/m1/s1
InChIKey
VPHKWUISYSWPPF-ANULTFPQSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.30463 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.31191 218.3
[M+Na]+ 486.29385 214.8
[M-H]- 462.29735 217.6
[M+NH4]+ 481.33845 212.1
[M+K]+ 502.26779 215.4
[M+H-H2O]+ 446.30189 210.0
[M+HCOO]- 508.30283 199.2
[M+CH3COO]- 522.31848 244.1
[M+Na-2H]- 484.27930 209.8
[M]+ 463.30408 218.0
[M]- 463.30518 218.0
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.