CID 455877

Chembl421709

Structural Information

Molecular Formula
C33H46N4O4
SMILES
CC(C)C1=CN=C(N1)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C)O
InChI
InChI=1S/C33H46N4O4/c1-21(2)28-20-34-31(35-28)26(17-24-13-9-7-10-14-24)19-29(38)27(18-25-15-11-8-12-16-25)36-32(39)30(22(3)4)37-33(40)41-23(5)6/h7-16,20-23,26-27,29-30,38H,17-19H2,1-6H3,(H,34,35)(H,36,39)(H,37,40)/t26-,27+,29+,30+/m1/s1
InChIKey
CHIPAHFFXADKDX-QMGVEFKFSA-N
Compound name
propan-2-yl 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

562.3519 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.35918 239.8
[M+Na]+ 585.34112 234.5
[M-H]- 561.34462 242.5
[M+NH4]+ 580.38572 239.4
[M+K]+ 601.31506 232.3
[M+H-H2O]+ 545.34916 229.0
[M+HCOO]- 607.35010 248.8
[M+CH3COO]- 621.36575 257.8
[M+Na-2H]- 583.32657 229.1
[M]+ 562.35135 238.8
[M]- 562.35245 238.8
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.