PubChemLite - Chembl172551 (C33H44N4O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C(C)C)C(=O)O

InChI

InChI=1S/C33H44N4O2/c1-4-37-31(20-29(34-37)19-25-11-7-5-8-12-25)27-15-17-35(18-16-27)21-28-22-36(32(24(2)3)33(38)39)23-30(28)26-13-9-6-10-14-26/h5-14,20,24,27-28,30,32H,4,15-19,21-23H2,1-3H3,(H,38,39)/t28-,30+,32+/m0/s1

InChIKey

AEIOWUHRHMTSSU-QTKNLHBISA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic 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]+	529.35372	231.7
[M+Na]+	551.33566	230.8
[M-H]-	527.33916	239.4
[M+NH4]+	546.38026	233.1
[M+K]+	567.30960	223.8
[M+H-H2O]+	511.34370	218.3
[M+HCOO]-	573.34464	238.4
[M+CH3COO]-	587.36029	234.6
[M+Na-2H]-	549.32111	219.0
[M]+	528.34589	226.3
[M]-	528.34699	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.35372

231.7

[M+Na]+

551.33566

230.8

[M-H]-

527.33916

239.4

[M+NH4]+

546.38026

233.1

[M+K]+

567.30960

223.8

[M+H-H2O]+

511.34370

218.3

[M+HCOO]-

573.34464

238.4

[M+CH3COO]-

587.36029

234.6

[M+Na-2H]-

549.32111

219.0

[M]+

528.34589

226.3

[M]-

528.34699

226.3

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

Chembl172551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe