CID 464462

Phe hoet c-hexco-aminimide

Structural Information

Molecular Formula
C30H45N4O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[N+](C)(CC2=CC(=CC=C2)N)NC(=O)C3CCCCC3)O
InChI
InChI=1S/C30H44N4O4/c1-30(2,3)38-29(37)32-26(19-22-12-7-5-8-13-22)27(35)21-34(4,20-23-14-11-17-25(31)18-23)33-28(36)24-15-9-6-10-16-24/h5,7-8,11-14,17-18,24,26-27,35H,6,9-10,15-16,19-21,31H2,1-4H3,(H-,32,33,36,37)/p+1/t26-,27-,34?/m0/s1
InChIKey
WLBSJAXGRCFKMT-OGQWQJJZSA-O
Compound name
(3-aminophenyl)methyl-(cyclohexanecarbonylamino)-[(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

443
Patents

525.34406 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.35134 223.4
[M+Na]+ 548.33328 217.8
[M-H]- 524.33678 229.4
[M+NH4]+ 543.37788 226.0
[M+K]+ 564.30722 210.6
[M+H-H2O]+ 508.34132 215.8
[M+HCOO]- 570.34226 236.3
[M+CH3COO]- 584.35791 248.1
[M+Na-2H]- 546.31873 224.9
[M]+ 525.34351 216.5
[M]- 525.34461 216.5
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.