PubChemLite - Chembl365793 (C28H33N3O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC=CC=C3)C4CCCCC4

InChI

InChI=1S/C28H33N3O4/c1-29(2)24(32)17-30(3)25(33)18-31-23-16-21(28(34)35)14-15-22(23)26(19-10-6-4-7-11-19)27(31)20-12-8-5-9-13-20/h5,8-9,12-16,19H,4,6-7,10-11,17-18H2,1-3H3,(H,34,35)

InChIKey

PTBUXBZKJWPUNN-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid

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]+	476.25438	215.8
[M+Na]+	498.23632	217.2
[M-H]-	474.23982	225.3
[M+NH4]+	493.28092	223.8
[M+K]+	514.21026	214.6
[M+H-H2O]+	458.24436	205.2
[M+HCOO]-	520.24530	232.5
[M+CH3COO]-	534.26095	246.8
[M+Na-2H]-	496.22177	211.0
[M]+	475.24655	216.5
[M]-	475.24765	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.25438

215.8

[M+Na]+

498.23632

217.2

[M-H]-

474.23982

225.3

[M+NH4]+

493.28092

223.8

[M+K]+

514.21026

214.6

[M+H-H2O]+

458.24436

205.2

[M+HCOO]-

520.24530

232.5

[M+CH3COO]-

534.26095

246.8

[M+Na-2H]-

496.22177

211.0

[M]+

475.24655

216.5

[M]-

475.24765

216.5

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

Chembl365793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe