CID 465229

Chembl108226

Structural Information

Molecular Formula
C32H41N3O4
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)C(C)(C)C=C)O
InChI
InChI=1S/C32H41N3O4/c1-7-32(5,6)28(37)26-21-33-29(34-26)24(18-22-14-10-8-11-15-22)20-27(36)25(19-23-16-12-9-13-17-23)35-30(38)39-31(2,3)4/h7-17,21,24-25,27,36H,1,18-20H2,2-6H3,(H,33,34)(H,35,38)/t24-,25+,27+/m1/s1
InChIKey
ZTJFGNIMOPUQFL-OBDYRVMHSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[5-(2,2-dimethylbut-3-enoyl)-1H-imidazol-2-yl]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

531.3097 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.31698 231.4
[M+Na]+ 554.29892 229.5
[M-H]- 530.30242 234.4
[M+NH4]+ 549.34352 232.9
[M+K]+ 570.27286 225.2
[M+H-H2O]+ 514.30696 221.4
[M+HCOO]- 576.30790 240.3
[M+CH3COO]- 590.32355 246.4
[M+Na-2H]- 552.28437 227.0
[M]+ 531.30915 231.1
[M]- 531.31025 231.1
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.