PubChemLite - Chembl102675 (C28H38N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC(CC3)(CCCC4=CC=CC=C4)O

InChI

InChI=1S/C28H38N2O3/c1-22(27(31)32)30-20-25(26(21-30)24-12-6-3-7-13-24)19-29-17-15-28(33,16-18-29)14-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,22,25-26,33H,8,11,14-21H2,1H3,(H,31,32)/t22-,25+,26-/m1/s1

InChIKey

ZTXWLTCCHFRZOL-ZSQFBXSQSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic 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]+	451.29552	213.7
[M+Na]+	473.27746	213.4
[M-H]-	449.28096	218.8
[M+NH4]+	468.32206	220.6
[M+K]+	489.25140	207.3
[M+H-H2O]+	433.28550	202.3
[M+HCOO]-	495.28644	222.5
[M+CH3COO]-	509.30209	227.6
[M+Na-2H]-	471.26291	207.4
[M]+	450.28769	206.9
[M]-	450.28879	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.29552

213.7

[M+Na]+

473.27746

213.4

[M-H]-

449.28096

218.8

[M+NH4]+

468.32206

220.6

[M+K]+

489.25140

207.3

[M+H-H2O]+

433.28550

202.3

[M+HCOO]-

495.28644

222.5

[M+CH3COO]-

509.30209

227.6

[M+Na-2H]-

471.26291

207.4

[M]+

450.28769

206.9

[M]-

450.28879

206.9

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

Chembl102675

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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