PubChemLite - Sb-205078 (C33H44N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C1=NC=CN1)NC(=O)[C@H](C/C=C/C2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C33H44N4O4/c1-23(2)29(30-34-19-20-35-30)37-31(39)26(18-12-17-24-13-8-6-9-14-24)22-28(38)27(21-25-15-10-7-11-16-25)36-32(40)41-33(3,4)5/h6-17,19-20,23,26-29,38H,18,21-22H2,1-5H3,(H,34,35)(H,36,40)(H,37,39)/b17-12+/t26-,27+,28+,29+/m1/s1

InChIKey

UEMPPNHITRZAAU-FGHJZVEOSA-N

Compound name

tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	561.34352	238.4
[M+Na]+	583.32546	233.4
[M-H]-	559.32896	240.8
[M+NH4]+	578.37006	238.0
[M+K]+	599.29940	229.9
[M+H-H2O]+	543.33350	227.5
[M+HCOO]-	605.33444	247.8
[M+CH3COO]-	619.35009	253.2
[M+Na-2H]-	581.31091	231.8
[M]+	560.33569	236.6
[M]-	560.33679	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.34352

238.4

[M+Na]+

583.32546

233.4

[M-H]-

559.32896

240.8

[M+NH4]+

578.37006

238.0

[M+K]+

599.29940

229.9

[M+H-H2O]+

543.33350

227.5

[M+HCOO]-

605.33444

247.8

[M+CH3COO]-

619.35009

253.2

[M+Na-2H]-

581.31091

231.8

[M]+

560.33569

236.6

[M]-

560.33679

236.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sb-205078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe