PubChemLite - 86819-30-9 (C27H34N2O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C(=O)N)CC(COC2=CC=CC=C2CCC3=CC=CC=C3)OC(=O)CCC(=O)O

InChI

InChI=1S/C27H34N2O6/c28-27(33)22-14-16-29(17-15-22)18-23(35-26(32)13-12-25(30)31)19-34-24-9-5-4-8-21(24)11-10-20-6-2-1-3-7-20/h1-9,22-23H,10-19H2,(H2,28,33)(H,30,31)

InChIKey

UHAMZAWRNXQEKY-UHFFFAOYSA-N

Compound name

4-[1-(4-carbamoylpiperidin-1-yl)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic 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]+	483.24898	216.4
[M+Na]+	505.23092	214.4
[M-H]-	481.23442	220.2
[M+NH4]+	500.27552	219.2
[M+K]+	521.20486	211.3
[M+H-H2O]+	465.23896	204.8
[M+HCOO]-	527.23990	228.4
[M+CH3COO]-	541.25555	238.1
[M+Na-2H]-	503.21637	211.1
[M]+	482.24115	214.5
[M]-	482.24225	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.24898

216.4

[M+Na]+

505.23092

214.4

[M-H]-

481.23442

220.2

[M+NH4]+

500.27552

219.2

[M+K]+

521.20486

211.3

[M+H-H2O]+

465.23896

204.8

[M+HCOO]-

527.23990

228.4

[M+CH3COO]-

541.25555

238.1

[M+Na-2H]-

503.21637

211.1

[M]+

482.24115

214.5

[M]-

482.24225

214.5

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

86819-30-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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