CID 464434

Phe hoet chexco-aminimide

Structural Information

Molecular Formula
C30H44N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[N+](C)(CC2=CC=CC=C2)NC(=O)C3CCCCC3)O
InChI
InChI=1S/C30H43N3O4/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/h5-6,8-11,14-17,25-27,34H,7,12-13,18-22H2,1-4H3,(H-,31,32,35,36)/p+1/t26-,27-,33?/m0/s1
InChIKey
MQHNEWUFUZKMGF-MCYRVCNVSA-O
Compound name
benzyl-(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

0
Patents

510.3332 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.34048 222.2
[M+Na]+ 533.32242 216.6
[M-H]- 509.32592 228.3
[M+NH4]+ 528.36702 225.7
[M+K]+ 549.29636 209.0
[M+H-H2O]+ 493.33046 214.5
[M+HCOO]- 555.33140 234.6
[M+CH3COO]- 569.34705 242.1
[M+Na-2H]- 531.30787 224.2
[M]+ 510.33265 216.5
[M]- 510.33375 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.