PubChemLite - Chembl492728 (C33H40N4O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)CC6=CC=CO6)C7=CC=CC=C7

InChI

InChI=1S/C33H40N4O/c1-25-34-31-11-5-6-12-32(31)37(25)29-22-27-13-14-28(23-29)36(27)20-17-33(26-8-3-2-4-9-26)15-18-35(19-16-33)24-30-10-7-21-38-30/h2-12,21,27-29H,13-20,22-24H2,1H3/t27-,28+,29?

InChIKey

XPNIFODGUNFQET-ULJKERAFSA-N

Compound name

1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole

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]+	509.32750	222.3
[M+Na]+	531.30944	226.0
[M-H]-	507.31294	232.7
[M+NH4]+	526.35404	230.3
[M+K]+	547.28338	218.5
[M+H-H2O]+	491.31748	208.6
[M+HCOO]-	553.31842	230.8
[M+CH3COO]-	567.33407	227.5
[M+Na-2H]-	529.29489	213.8
[M]+	508.31967	219.0
[M]-	508.32077	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.32750

222.3

[M+Na]+

531.30944

226.0

[M-H]-

507.31294

232.7

[M+NH4]+

526.35404

230.3

[M+K]+

547.28338

218.5

[M+H-H2O]+

491.31748

208.6

[M+HCOO]-

553.31842

230.8

[M+CH3COO]-

567.33407

227.5

[M+Na-2H]-

529.29489

213.8

[M]+

508.31967

219.0

[M]-

508.32077

219.0

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

Chembl492728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe