CID 455876

Chembl78531

Structural Information

Molecular Formula
C32H44N4O4
SMILES
CCOC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C3=NC=C(N3)C(C)C)O
InChI
InChI=1S/C32H44N4O4/c1-6-40-32(39)36-29(22(4)5)31(38)35-26(18-24-15-11-8-12-16-24)28(37)19-25(17-23-13-9-7-10-14-23)30-33-20-27(34-30)21(2)3/h7-16,20-22,25-26,28-29,37H,6,17-19H2,1-5H3,(H,33,34)(H,35,38)(H,36,39)/t25-,26+,28+,29+/m1/s1
InChIKey
QGRGDPUQQAHWKX-JMZGFNRRSA-N
Compound name
ethyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.33624 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.34352 236.4
[M+Na]+ 571.32546 231.7
[M-H]- 547.32896 239.1
[M+NH4]+ 566.37006 236.6
[M+K]+ 587.29940 229.0
[M+H-H2O]+ 531.33350 225.3
[M+HCOO]- 593.33444 246.6
[M+CH3COO]- 607.35009 254.1
[M+Na-2H]- 569.31091 227.1
[M]+ 548.33569 235.5
[M]- 548.33679 235.5
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.