PubChemLite - Ag-041r (C31H36N4O5)

Structural Information

Molecular Formula

SMILES

CCOC(CN1C2=CC=CC=C2[C@@](C1=O)(CC(=O)NC3=CC=C(C=C3)C)NC(=O)NC4=CC=C(C=C4)C)OCC

InChI

InChI=1S/C31H36N4O5/c1-5-39-28(40-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-23-15-11-21(3)12-16-23)34-30(38)33-24-17-13-22(4)14-18-24/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38)/t31-/m1/s1

InChIKey

KOLPMNSDISYEBU-WJOKGBTCSA-N

Compound name

2-[(3R)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide

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]+	545.27583	232.2
[M+Na]+	567.25777	234.2
[M-H]-	543.26127	240.6
[M+NH4]+	562.30237	238.8
[M+K]+	583.23171	230.7
[M+H-H2O]+	527.26581	221.1
[M+HCOO]-	589.26675	251.0
[M+CH3COO]-	603.28240	258.6
[M+Na-2H]-	565.24322	230.6
[M]+	544.26800	236.1
[M]-	544.26910	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.27583

232.2

[M+Na]+

567.25777

234.2

[M-H]-

543.26127

240.6

[M+NH4]+

562.30237

238.8

[M+K]+

583.23171

230.7

[M+H-H2O]+

527.26581

221.1

[M+HCOO]-

589.26675

251.0

[M+CH3COO]-

603.28240

258.6

[M+Na-2H]-

565.24322

230.6

[M]+

544.26800

236.1

[M]-

544.26910

236.1

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

Ag-041r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe