PubChemLite - Chembl492503 (C32H40N6)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)CC6=NC=CN6)C7=CC=CC=C7

InChI

InChI=1S/C32H40N6/c1-24-35-29-9-5-6-10-30(29)38(24)28-21-26-11-12-27(22-28)37(26)20-15-32(25-7-3-2-4-8-25)13-18-36(19-14-32)23-31-33-16-17-34-31/h2-10,16-17,26-28H,11-15,18-23H2,1H3,(H,33,34)/t26-,27+,28?

InChIKey

IOYLAJJIHILCGL-FITHBNAOSA-N

Compound name

1-[(1R,5S)-8-[2-[1-(1H-imidazol-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]+	509.33873	221.5
[M+Na]+	531.32067	225.1
[M-H]-	507.32417	228.1
[M+NH4]+	526.36527	227.6
[M+K]+	547.29461	215.2
[M+H-H2O]+	491.32871	206.2
[M+HCOO]-	553.32965	227.3
[M+CH3COO]-	567.34530	225.2
[M+Na-2H]-	529.30612	213.0
[M]+	508.33090	215.7
[M]-	508.33200	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.33873

221.5

[M+Na]+

531.32067

225.1

[M-H]-

507.32417

228.1

[M+NH4]+

526.36527

227.6

[M+K]+

547.29461

215.2

[M+H-H2O]+

491.32871

206.2

[M+HCOO]-

553.32965

227.3

[M+CH3COO]-

567.34530

225.2

[M+Na-2H]-

529.30612

213.0

[M]+

508.33090

215.7

[M]-

508.33200

215.7

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

Chembl492503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe