PubChemLite - 909800-36-8 (C35H42N4O5)

Structural Information

Molecular Formula

SMILES

CN(CCN1CCC(CC1)OC(=O)NC2=CC=CC=C2C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)CN5CCC(CC5)C(=O)O

InChI

InChI=1S/C35H42N4O5/c1-37(33(40)28-13-11-26(12-14-28)25-39-19-15-29(16-20-39)34(41)42)23-24-38-21-17-30(18-22-38)44-35(43)36-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,29-30H,15-25H2,1H3,(H,36,43)(H,41,42)

InChIKey

ZVPVPYWMFMUFEZ-UHFFFAOYSA-N

Compound name

1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-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]+	599.32278	241.2
[M+Na]+	621.30472	236.1
[M-H]-	597.30822	250.1
[M+NH4]+	616.34932	237.3
[M+K]+	637.27866	232.2
[M+H-H2O]+	581.31276	225.8
[M+HCOO]-	643.31370	249.7
[M+CH3COO]-	657.32935	264.2
[M+Na-2H]-	619.29017	235.4
[M]+	598.31495	233.9
[M]-	598.31605	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.32278

241.2

[M+Na]+

621.30472

236.1

[M-H]-

597.30822

250.1

[M+NH4]+

616.34932

237.3

[M+K]+

637.27866

232.2

[M+H-H2O]+

581.31276

225.8

[M+HCOO]-

643.31370

249.7

[M+CH3COO]-

657.32935

264.2

[M+Na-2H]-

619.29017

235.4

[M]+

598.31495

233.9

[M]-

598.31605

233.9

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

909800-36-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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