CID 464772

Benzyl n-[(1s,2s)-1-benzyl-3-[(tert-butoxycarbonylamino)-(cyclohexylmethyl)amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H43N3O5
SMILES
CC(C)(C)OC(=O)NN(CC1CCCCC1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C30H43N3O5/c1-30(2,3)38-29(36)32-33(20-24-15-9-5-10-16-24)21-27(34)26(19-23-13-7-4-8-14-23)31-28(35)37-22-25-17-11-6-12-18-25/h4,6-8,11-14,17-18,24,26-27,34H,5,9-10,15-16,19-22H2,1-3H3,(H,31,35)(H,32,36)/t26-,27-/m0/s1
InChIKey
IBOSEDNLFBHIAW-SVBPBHIXSA-N
Compound name
tert-butyl N-[cyclohexylmethyl-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

525.32025 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.32753 227.0
[M+Na]+ 548.30947 220.9
[M-H]- 524.31297 232.8
[M+NH4]+ 543.35407 229.6
[M+K]+ 564.28341 220.2
[M+H-H2O]+ 508.31751 215.7
[M+HCOO]- 570.31845 240.7
[M+CH3COO]- 584.33410 251.9
[M+Na-2H]- 546.29492 224.2
[M]+ 525.31970 224.2
[M]- 525.32080 224.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.