CID 132504749

Clik-181

Structural Information

Molecular Formula
C25H30N4O5
SMILES
CC(=O)NC1=CC=C(C=C1)CCNC(=O)[C@@H]2[C@@H](O2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N(C)C
InChI
InChI=1S/C25H30N4O5/c1-16(30)27-19-11-9-17(10-12-19)13-14-26-23(31)21-22(34-21)24(32)28-20(25(33)29(2)3)15-18-7-5-4-6-8-18/h4-12,20-22H,13-15H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21-,22+/m0/s1
InChIKey
BULLLJQHDGSHOZ-FDFHNCONSA-N
Compound name
(2R,3S)-3-N-[2-(4-acetamidophenyl)ethyl]-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.22162 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.22890 207.3
[M+Na]+ 489.21084 209.0
[M-H]- 465.21434 218.2
[M+NH4]+ 484.25544 208.5
[M+K]+ 505.18478 207.6
[M+H-H2O]+ 449.21888 197.7
[M+HCOO]- 511.21982 229.0
[M+CH3COO]- 525.23547 249.5
[M+Na-2H]- 487.19629 205.9
[M]+ 466.22107 212.4
[M]- 466.22217 212.4
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.