CID 5479277

Chembl95316

Structural Information

Molecular Formula
C27H37N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)N)O
InChI
InChI=1S/C27H37N3O6/c1-27(2,3)36-26(35)30-21(15-19-12-8-5-9-13-19)23(32)16-20(14-18-10-6-4-7-11-18)25(34)29-22(17-31)24(28)33/h4-13,20-23,31-32H,14-17H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)/t20-,21+,22+,23+/m1/s1
InChIKey
JPGLOJKGALKWIG-LDVJMBRRSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.26825 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.27553 221.2
[M+Na]+ 522.25747 217.1
[M-H]- 498.26097 222.3
[M+NH4]+ 517.30207 223.8
[M+K]+ 538.23141 216.7
[M+H-H2O]+ 482.26551 211.8
[M+HCOO]- 544.26645 233.9
[M+CH3COO]- 558.28210 245.4
[M+Na-2H]- 520.24292 215.9
[M]+ 499.26770 219.2
[M]- 499.26880 219.2
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.