PubChemLite - Chembl471722 (C33H42N4O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=NC=C(N5)C6=CC=CC=C6

InChI

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

InChIKey

HTMDNDFAQVGELR-ILJQZKEFSA-N

Compound name

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-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]+	527.33803	225.5
[M+Na]+	549.31997	221.8
[M-H]-	525.32347	233.5
[M+NH4]+	544.36457	225.1
[M+K]+	565.29391	213.7
[M+H-H2O]+	509.32801	211.1
[M+HCOO]-	571.32895	228.6
[M+CH3COO]-	585.34460	226.8
[M+Na-2H]-	547.30542	213.3
[M]+	526.33020	211.8
[M]-	526.33130	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.33803

225.5

[M+Na]+

549.31997

221.8

[M-H]-

525.32347

233.5

[M+NH4]+

544.36457

225.1

[M+K]+

565.29391

213.7

[M+H-H2O]+

509.32801

211.1

[M+HCOO]-

571.32895

228.6

[M+CH3COO]-

585.34460

226.8

[M+Na-2H]-

547.30542

213.3

[M]+

526.33020

211.8

[M]-

526.33130

211.8

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

Chembl471722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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