CID 464436

Aq161

Structural Information

Molecular Formula
C27H38N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[N+](C)(CC2=CC=CC=C2)NC(=O)C3CC3)O
InChI
InChI=1S/C27H37N3O4/c1-27(2,3)34-26(33)28-23(17-20-11-7-5-8-12-20)24(31)19-30(4,29-25(32)22-15-16-22)18-21-13-9-6-10-14-21/h5-14,22-24,31H,15-19H2,1-4H3,(H-,28,29,32,33)/p+1/t23-,24-,30?/m0/s1
InChIKey
ONRLMFNUCPPXAD-WHQCUXSLSA-O
Compound name
benzyl-(cyclopropanecarbonylamino)-[(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

468.28622 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.29350 195.0
[M+Na]+ 491.27544 194.7
[M-H]- 467.27894 203.3
[M+NH4]+ 486.32004 197.0
[M+K]+ 507.24938 186.7
[M+H-H2O]+ 451.28348 189.5
[M+HCOO]- 513.28442 212.9
[M+CH3COO]- 527.30007 235.5
[M+Na-2H]- 489.26089 200.4
[M]+ 468.28567 196.4
[M]- 468.28677 196.4
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.