PubChemLite - Chembl362957 (C29H35N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)N4CCC(CC4)N5CCC5)C6=COC=C6

InChI

InChI=1S/C29H35N3O4/c33-26(31-14-9-23(10-15-31)30-12-4-13-30)18-32-25-17-21(29(34)35)7-8-24(25)27(20-5-2-1-3-6-20)28(32)22-11-16-36-19-22/h7-8,11,16-17,19-20,23H,1-6,9-10,12-15,18H2,(H,34,35)

InChIKey

WCKPUYWSSRXRDF-UHFFFAOYSA-N

Compound name

1-[2-[4-(azetidin-1-yl)piperidin-1-yl]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)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]+	490.27004	210.9
[M+Na]+	512.25198	210.4
[M-H]-	488.25548	220.8
[M+NH4]+	507.29658	208.8
[M+K]+	528.22592	209.3
[M+H-H2O]+	472.26002	194.7
[M+HCOO]-	534.26096	217.6
[M+CH3COO]-	548.27661	215.4
[M+Na-2H]-	510.23743	201.7
[M]+	489.26221	213.7
[M]-	489.26331	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.27004

210.9

[M+Na]+

512.25198

210.4

[M-H]-

488.25548

220.8

[M+NH4]+

507.29658

208.8

[M+K]+

528.22592

209.3

[M+H-H2O]+

472.26002

194.7

[M+HCOO]-

534.26096

217.6

[M+CH3COO]-

548.27661

215.4

[M+Na-2H]-

510.23743

201.7

[M]+

489.26221

213.7

[M]-

489.26331

213.7

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

Chembl362957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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