PubChemLite - Chembl536754 (C32H43N3O4)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)[C@H](NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C5CCCCC5)O

InChI

InChI=1S/C32H43N3O4/c1-2-3-20-35-30(37)28(29(36)25-10-6-4-7-11-25)33-31(38)32(35)18-21-34(22-19-32)23-24-14-16-27(17-15-24)39-26-12-8-5-9-13-26/h5,8-9,12-17,25,28-29,36H,2-4,6-7,10-11,18-23H2,1H3,(H,33,38)/t28-,29-/m1/s1

InChIKey

KABRIFIVQZQNHA-FQLXRVMXSA-N

Compound name

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

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]+	534.33268	235.6
[M+Na]+	556.31462	233.4
[M-H]-	532.31812	239.7
[M+NH4]+	551.35922	235.4
[M+K]+	572.28856	226.2
[M+H-H2O]+	516.32266	220.2
[M+HCOO]-	578.32360	237.1
[M+CH3COO]-	592.33925	236.3
[M+Na-2H]-	554.30007	228.7
[M]+	533.32485	224.0
[M]-	533.32595	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.33268

235.6

[M+Na]+

556.31462

233.4

[M-H]-

532.31812

239.7

[M+NH4]+

551.35922

235.4

[M+K]+

572.28856

226.2

[M+H-H2O]+

516.32266

220.2

[M+HCOO]-

578.32360

237.1

[M+CH3COO]-

592.33925

236.3

[M+Na-2H]-

554.30007

228.7

[M]+

533.32485

224.0

[M]-

533.32595

224.0

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

Chembl536754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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