CID 464442

Aq164

Structural Information

Molecular Formula
C27H38N3O4
SMILES
CC(=C)C(=O)N[N+](C)(CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C27H37N3O4/c1-20(2)25(32)29-30(6,18-22-15-11-8-12-16-22)19-24(31)23(17-21-13-9-7-10-14-21)28-26(33)34-27(3,4)5/h7-16,23-24,31H,1,17-19H2,2-6H3,(H-,28,29,32,33)/p+1/t23-,24-,30?/m0/s1
InChIKey
IJTNYWPUZPOHCC-WHQCUXSLSA-O
Compound name
benzyl-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methyl-(2-methylprop-2-enoylamino)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.28622 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.29350 213.9
[M+Na]+ 491.27544 211.8
[M-H]- 467.27894 218.7
[M+NH4]+ 486.32004 220.0
[M+K]+ 507.24938 204.5
[M+H-H2O]+ 451.28348 207.5
[M+HCOO]- 513.28442 229.7
[M+CH3COO]- 527.30007 235.9
[M+Na-2H]- 489.26089 216.2
[M]+ 468.28567 212.6
[M]- 468.28677 212.6
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.