CID 455871

Chembl432179

Structural Information

Molecular Formula
C33H37N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C3=NC=C(N3)C(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C33H37N3O4/c1-33(2,3)40-32(39)36-27(20-24-15-9-5-10-16-24)29(37)21-26(19-23-13-7-4-8-14-23)31-34-22-28(35-31)30(38)25-17-11-6-12-18-25/h4-18,22,26-27,29,37H,19-21H2,1-3H3,(H,34,35)(H,36,39)/t26-,27+,29+/m1/s1
InChIKey
VNPGXRBASQPPON-XQFUHLNNSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-(5-benzoyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2784 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.28568 230.3
[M+Na]+ 562.26762 228.2
[M-H]- 538.27112 236.3
[M+NH4]+ 557.31222 230.7
[M+K]+ 578.24156 223.3
[M+H-H2O]+ 522.27566 218.6
[M+HCOO]- 584.27660 241.3
[M+CH3COO]- 598.29225 245.8
[M+Na-2H]- 560.25307 226.4
[M]+ 539.27785 228.7
[M]- 539.27895 228.7
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.