CID 464759

150767-06-9

Structural Information

Molecular Formula
C30H37N3O5
SMILES
CC(C)(C)OC(=O)NN(CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C30H37N3O5/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/h4-18,26-27,34H,19-22H2,1-3H3,(H,31,35)(H,32,36)/t26-,27-/m0/s1
InChIKey
QJNMCBADOQXQMJ-SVBPBHIXSA-N
Compound name
tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

519.2733 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.28058 226.8
[M+Na]+ 542.26252 223.6
[M-H]- 518.26602 234.0
[M+NH4]+ 537.30712 229.9
[M+K]+ 558.23646 222.4
[M+H-H2O]+ 502.27056 215.1
[M+HCOO]- 564.27150 244.7
[M+CH3COO]- 578.28715 250.6
[M+Na-2H]- 540.24797 226.6
[M]+ 519.27275 228.0
[M]- 519.27385 228.0
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.