PubChemLite - 68360-95-2 (C31H43N3O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCCN(CC)CC)C)C3=CC=CC=C3C

InChI

InChI=1S/C31H43N3O5/c1-7-32(8-2)17-19-37-29(35)22-39-25-15-16-28-26(21-25)30(31(36)38-20-18-33(9-3)10-4)24(6)34(28)27-14-12-11-13-23(27)5/h11-16,21H,7-10,17-20,22H2,1-6H3

InChIKey

NKMIDNJYCHUYLR-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 5-[2-[2-(diethylamino)ethoxy]-2-oxoethoxy]-2-methyl-1-(2-methylphenyl)indole-3-carboxylate

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]+	538.32753	239.3
[M+Na]+	560.30947	242.2
[M-H]-	536.31297	247.3
[M+NH4]+	555.35407	246.6
[M+K]+	576.28341	240.3
[M+H-H2O]+	520.31751	227.9
[M+HCOO]-	582.31845	260.3
[M+CH3COO]-	596.33410	263.1
[M+Na-2H]-	558.29492	234.1
[M]+	537.31970	252.6
[M]-	537.32080	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.32753

239.3

[M+Na]+

560.30947

242.2

[M-H]-

536.31297

247.3

[M+NH4]+

555.35407

246.6

[M+K]+

576.28341

240.3

[M+H-H2O]+

520.31751

227.9

[M+HCOO]-

582.31845

260.3

[M+CH3COO]-

596.33410

263.1

[M+Na-2H]-

558.29492

234.1

[M]+

537.31970

252.6

[M]-

537.32080

252.6

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

68360-95-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe