CID 464420

Benzoyl-[benzyl-[(2s,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]-methyl-ammonio]azanide

Structural Information

Molecular Formula
C30H38N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[N+](C)(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C30H37N3O4/c1-30(2,3)37-29(36)31-26(20-23-14-8-5-9-15-23)27(34)22-33(4,21-24-16-10-6-11-17-24)32-28(35)25-18-12-7-13-19-25/h5-19,26-27,34H,20-22H2,1-4H3,(H-,31,32,35,36)/p+1/t26-,27-,33?/m0/s1
InChIKey
KTCIZECZUWZDHY-MCYRVCNVSA-O
Compound name
benzamido-benzyl-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.28622 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.29350 222.6
[M+Na]+ 527.27544 219.8
[M-H]- 503.27894 230.0
[M+NH4]+ 522.32004 226.4
[M+K]+ 543.24938 211.7
[M+H-H2O]+ 487.28348 214.4
[M+HCOO]- 549.28442 239.0
[M+CH3COO]- 563.30007 240.8
[M+Na-2H]- 525.26089 227.0
[M]+ 504.28567 220.9
[M]- 504.28677 220.9
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.