PubChemLite - Chembl2107777 (C33H45N3O7S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)CCN4CCOCC4)S(=O)(=O)C5=C(C=C(C=C5)C(=O)NC(C)(C)C)OC

InChI

InChI=1S/C33H45N3O7S/c1-6-43-25-8-9-27-26(22-25)33(14-11-23(12-15-33)13-16-35-17-19-42-20-18-35)31(38)36(27)44(39,40)29-10-7-24(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-23H,6,11-20H2,1-5H3,(H,34,37)

InChIKey

CDSBFDCCJJDFCV-UHFFFAOYSA-N

Compound name

N-tert-butyl-4-[5'-ethoxy-4-(2-morpholin-4-ylethyl)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]sulfonyl-3-methoxybenzamide

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]+	628.30513	243.7
[M+Na]+	650.28707	250.6
[M+NH4]+	645.33167	247.6
[M+K]+	666.26101	245.2
[M-H]-	626.29057	247.4
[M+Na-2H]-	648.27252	247.4
[M]+	627.29730	246.0
[M]-	627.29840	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.30513

243.7

[M+Na]+

650.28707

250.6

[M+NH4]+

645.33167

247.6

[M+K]+

666.26101

245.2

[M-H]-

626.29057

247.4

[M+Na-2H]-

648.27252

247.4

[M]+

627.29730

246.0

[M]-

627.29840

246.0

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

Chembl2107777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe