PubChemLite - Chembl2112560 (C32H40N4O2)

Structural Information

Molecular Formula

SMILES

C1CC1C[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/C32H40N4O2/c37-32(38)30(17-24-11-12-24)36-21-27(28(22-36)25-9-5-2-6-10-25)20-35-15-13-26(14-16-35)29-19-33-31(34-29)18-23-7-3-1-4-8-23/h1-10,19,24,26-28,30H,11-18,20-22H2,(H,33,34)(H,37,38)/t27-,28+,30+/m0/s1

InChIKey

DUVCGNYAXUOTQC-PKZQBKLLSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclopropylpropanoic 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]+	513.32238	219.1
[M+Na]+	535.30432	219.8
[M-H]-	511.30782	227.9
[M+NH4]+	530.34892	216.1
[M+K]+	551.27826	211.1
[M+H-H2O]+	495.31236	207.5
[M+HCOO]-	557.31330	227.1
[M+CH3COO]-	571.32895	222.0
[M+Na-2H]-	533.28977	209.1
[M]+	512.31455	213.0
[M]-	512.31565	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.32238

219.1

[M+Na]+

535.30432

219.8

[M-H]-

511.30782

227.9

[M+NH4]+

530.34892

216.1

[M+K]+

551.27826

211.1

[M+H-H2O]+

495.31236

207.5

[M+HCOO]-

557.31330

227.1

[M+CH3COO]-

571.32895

222.0

[M+Na-2H]-

533.28977

209.1

[M]+

512.31455

213.0

[M]-

512.31565

213.0

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

Chembl2112560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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