CID 480059

Chembl330438

Structural Information

Molecular Formula
C27H39N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C27H39N3O5/c1-26(2,3)34-24(32)28-22(17-20-13-9-7-10-14-20)23(31)19-30(18-21-15-11-8-12-16-21)29-25(33)35-27(4,5)6/h7-16,22-23,31H,17-19H2,1-6H3,(H,28,32)(H,29,33)/t22-,23-/m0/s1
InChIKey
DHPZAPPLUMAXJQ-GOTSBHOMSA-N
Compound name
tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.28897 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.29625 219.6
[M+Na]+ 508.27819 217.4
[M-H]- 484.28169 224.3
[M+NH4]+ 503.32279 225.2
[M+K]+ 524.25213 217.7
[M+H-H2O]+ 468.28623 210.1
[M+HCOO]- 530.28717 236.0
[M+CH3COO]- 544.30282 245.7
[M+Na-2H]- 506.26364 219.5
[M]+ 485.28842 222.2
[M]- 485.28952 222.2
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.