PubChemLite - Chembl102674 (C27H36N2O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(CCCC2=CC=CC=C2)O)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)CC(=O)O

InChI

InChI=1S/C27H36N2O3/c30-26(31)21-29-19-24(25(20-29)23-11-5-2-6-12-23)18-28-16-14-27(32,15-17-28)13-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,24-25,32H,7,10,13-21H2,(H,30,31)/t24-,25+/m0/s1

InChIKey

CTJKYRODXZKJFT-LOSJGSFVSA-N

Compound name

2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic 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]+	437.27986	209.8
[M+Na]+	459.26180	210.3
[M-H]-	435.26530	215.1
[M+NH4]+	454.30640	217.4
[M+K]+	475.23574	203.8
[M+H-H2O]+	419.26984	198.2
[M+HCOO]-	481.27078	219.9
[M+CH3COO]-	495.28643	223.9
[M+Na-2H]-	457.24725	205.0
[M]+	436.27203	203.3
[M]-	436.27313	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.27986

209.8

[M+Na]+

459.26180

210.3

[M-H]-

435.26530

215.1

[M+NH4]+

454.30640

217.4

[M+K]+

475.23574

203.8

[M+H-H2O]+

419.26984

198.2

[M+HCOO]-

481.27078

219.9

[M+CH3COO]-

495.28643

223.9

[M+Na-2H]-

457.24725

205.0

[M]+

436.27203

203.3

[M]-

436.27313

203.3

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

Chembl102674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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