CID 464432

Phe hoet phac-aminimide

Structural Information

Molecular Formula
C31H40N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[N+](C)(CC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)O
InChI
InChI=1S/C31H39N3O4/c1-31(2,3)38-30(37)32-27(20-24-14-8-5-9-15-24)28(35)23-34(4,22-26-18-12-7-13-19-26)33-29(36)21-25-16-10-6-11-17-25/h5-19,27-28,35H,20-23H2,1-4H3,(H-,32,33,36,37)/p+1/t27-,28-,34?/m0/s1
InChIKey
ZZQSZKFPUGUDQG-FKVRDRQSSA-O
Compound name
benzyl-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methyl-[(2-phenylacetyl)amino]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.3019 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.30918 227.0
[M+Na]+ 541.29112 223.7
[M-H]- 517.29462 234.2
[M+NH4]+ 536.33572 230.2
[M+K]+ 557.26506 215.4
[M+H-H2O]+ 501.29916 218.6
[M+HCOO]- 563.30010 243.1
[M+CH3COO]- 577.31575 243.7
[M+Na-2H]- 539.27657 230.9
[M]+ 518.30135 225.5
[M]- 518.30245 225.5
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.