CID 455970

L-phe(o-ibu) urea deriv.

Structural Information

Molecular Formula
C27H36N2O5
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC(C)C
InChI
InChI=1S/C27H36N2O5/c1-19(2)17-33-25(30)23(15-21-11-7-5-8-12-21)28-27(32)29-24(26(31)34-18-20(3)4)16-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H2,28,29,32)/t23-,24-/m0/s1
InChIKey
HIFDIIRKRLYODE-ZEQRLZLVSA-N
Compound name
2-methylpropyl (2S)-2-[[(2S)-1-(2-methylpropoxy)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.26242 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.26970 219.6
[M+Na]+ 491.25164 217.1
[M-H]- 467.25514 223.7
[M+NH4]+ 486.29624 225.5
[M+K]+ 507.22558 216.1
[M+H-H2O]+ 451.25968 209.2
[M+HCOO]- 513.26062 236.1
[M+CH3COO]- 527.27627 241.9
[M+Na-2H]- 489.23709 213.6
[M]+ 468.26187 222.0
[M]- 468.26297 222.0
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.