PubChemLite - Chembl193242 (C30H41N3O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CCCCC4)C5CCCCC5

InChI

InChI=1S/C30H41N3O3/c1-31(2)24-15-17-32(18-16-24)27(34)20-33-26-19-23(30(35)36)13-14-25(26)28(21-9-5-3-6-10-21)29(33)22-11-7-4-8-12-22/h11,13-14,19,21,24H,3-10,12,15-18,20H2,1-2H3,(H,35,36)

InChIKey

SROPYZHRQRBMSP-UHFFFAOYSA-N

Compound name

2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-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]+	492.32208	221.4
[M+Na]+	514.30402	219.9
[M-H]-	490.30752	229.5
[M+NH4]+	509.34862	226.5
[M+K]+	530.27796	214.7
[M+H-H2O]+	474.31206	209.1
[M+HCOO]-	536.31300	229.1
[M+CH3COO]-	550.32865	225.2
[M+Na-2H]-	512.28947	213.0
[M]+	491.31425	213.2
[M]-	491.31535	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.32208

221.4

[M+Na]+

514.30402

219.9

[M-H]-

490.30752

229.5

[M+NH4]+

509.34862

226.5

[M+K]+

530.27796

214.7

[M+H-H2O]+

474.31206

209.1

[M+HCOO]-

536.31300

229.1

[M+CH3COO]-

550.32865

225.2

[M+Na-2H]-

512.28947

213.0

[M]+

491.31425

213.2

[M]-

491.31535

213.2

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

Chembl193242

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe