PubChemLite - Chembl100336 (C34H48N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CN2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)(CCCC5=CC=C(C=C5)CC(=O)O)O

InChI

InChI=1S/C34H48N2O3/c37-33(38)22-28-15-13-27(14-16-28)10-7-17-34(39)18-20-35(21-19-34)24-31-25-36(23-29-8-3-1-4-9-29)26-32(31)30-11-5-2-6-12-30/h2,5-6,11-16,29,31-32,39H,1,3-4,7-10,17-26H2,(H,37,38)/t31-,32+/m0/s1

InChIKey

IMCPBPJBIKCDDJ-AJQTZOPKSA-N

Compound name

2-[4-[3-[1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]phenyl]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]+	533.37378	235.5
[M+Na]+	555.35572	231.7
[M-H]-	531.35922	241.8
[M+NH4]+	550.40032	238.2
[M+K]+	571.32966	224.2
[M+H-H2O]+	515.36376	221.7
[M+HCOO]-	577.36470	239.8
[M+CH3COO]-	591.38035	236.8
[M+Na-2H]-	553.34117	225.6
[M]+	532.36595	224.5
[M]-	532.36705	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.37378

235.5

[M+Na]+

555.35572

231.7

[M-H]-

531.35922

241.8

[M+NH4]+

550.40032

238.2

[M+K]+

571.32966

224.2

[M+H-H2O]+

515.36376

221.7

[M+HCOO]-

577.36470

239.8

[M+CH3COO]-

591.38035

236.8

[M+Na-2H]-

553.34117

225.6

[M]+

532.36595

224.5

[M]-

532.36705

224.5

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

Chembl100336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe