PubChemLite - Chembl557789 (C29H39N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H39N3O4/c1-4-5-17-32-27(34)25(26(33)21(2)3)30-28(35)29(32)15-18-31(19-16-29)20-22-11-13-24(14-12-22)36-23-9-7-6-8-10-23/h6-14,21,25-26,33H,4-5,15-20H2,1-3H3,(H,30,35)/t25-,26+/m1/s1

InChIKey

WUTCDIFLPLKLBC-FTJBHMTQSA-N

Compound name

(3R)-1-butyl-3-[(1S)-1-hydroxy-2-methylpropyl]-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]+	494.30135	225.0
[M+Na]+	516.28329	225.8
[M-H]-	492.28679	227.7
[M+NH4]+	511.32789	227.6
[M+K]+	532.25723	219.5
[M+H-H2O]+	476.29133	212.0
[M+HCOO]-	538.29227	229.8
[M+CH3COO]-	552.30792	238.5
[M+Na-2H]-	514.26874	219.5
[M]+	493.29352	219.0
[M]-	493.29462	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.30135

225.0

[M+Na]+

516.28329

225.8

[M-H]-

492.28679

227.7

[M+NH4]+

511.32789

227.6

[M+K]+

532.25723

219.5

[M+H-H2O]+

476.29133

212.0

[M+HCOO]-

538.29227

229.8

[M+CH3COO]-

552.30792

238.5

[M+Na-2H]-

514.26874

219.5

[M]+

493.29352

219.0

[M]-

493.29462

219.0

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

Chembl557789

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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