CID 455874

[1-[[[2-hydroxy-4-[4-(1-methylethyl)-1h-imidazol-2-yl]-5-phenyl-1-(phenylmethyl)pentyl]amino]carbonyl]-2-methylpropyl]carbamic acid, phenylmethyl ester, [1s-[1r*(r*),2r*,4s*]]

Structural Information

Molecular Formula
C37H46N4O4
SMILES
CC(C)C1=CN=C(N1)C(CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C37H46N4O4/c1-25(2)32-23-38-35(39-32)30(20-27-14-8-5-9-15-27)22-33(42)31(21-28-16-10-6-11-17-28)40-36(43)34(26(3)4)41-37(44)45-24-29-18-12-7-13-19-29/h5-19,23,25-26,30-31,33-34,42H,20-22,24H2,1-4H3,(H,38,39)(H,40,43)(H,41,44)/t30?,31-,33-,34-/m0/s1
InChIKey
NFRWMVLABDZMDS-VLQBMIHCSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S)-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

610.3519 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.35918 247.1
[M+Na]+ 633.34112 240.8
[M-H]- 609.34462 252.3
[M+NH4]+ 628.38572 243.9
[M+K]+ 649.31506 237.3
[M+H-H2O]+ 593.34916 234.7
[M+HCOO]- 655.35010 256.5
[M+CH3COO]- 669.36575 264.1
[M+Na-2H]- 631.32657 238.3
[M]+ 610.35135 245.1
[M]- 610.35245 245.1
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.