PubChemLite - Chembl2112559 (C33H42N4O2)

Structural Information

Molecular Formula

SMILES

C1CC(C1)C[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CN=C(N5)CC6=CC=CC=C6

InChI

InChI=1S/C33H42N4O2/c38-33(39)31(18-24-10-7-11-24)37-22-28(29(23-37)26-12-5-2-6-13-26)21-36-16-14-27(15-17-36)30-20-34-32(35-30)19-25-8-3-1-4-9-25/h1-6,8-9,12-13,20,24,27-29,31H,7,10-11,14-19,21-23H2,(H,34,35)(H,38,39)/t28-,29+,31+/m0/s1

InChIKey

IBDZCUWDCUNLFP-ILJQZKEFSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic 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]+	527.33803	223.1
[M+Na]+	549.31997	219.4
[M-H]-	525.32347	230.9
[M+NH4]+	544.36457	217.3
[M+K]+	565.29391	215.0
[M+H-H2O]+	509.32801	204.2
[M+HCOO]-	571.32895	227.7
[M+CH3COO]-	585.34460	224.7
[M+Na-2H]-	547.30542	211.3
[M]+	526.33020	221.6
[M]-	526.33130	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.33803

223.1

[M+Na]+

549.31997

219.4

[M-H]-

525.32347

230.9

[M+NH4]+

544.36457

217.3

[M+K]+

565.29391

215.0

[M+H-H2O]+

509.32801

204.2

[M+HCOO]-

571.32895

227.7

[M+CH3COO]-

585.34460

224.7

[M+Na-2H]-

547.30542

211.3

[M]+

526.33020

221.6

[M]-

526.33130

221.6

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

Chembl2112559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe