PubChemLite - Schembl4000160 (C27H37N5O)

Structural Information

Molecular Formula

SMILES

CN1CCC[C@@H](C1)CN2C3=CC=CC=C3N=C2CN(CCCO)[C@H]4CCCC5=C4N=CC=C5

InChI

InChI=1S/C27H37N5O/c1-30-15-6-8-21(18-30)19-32-24-12-3-2-11-23(24)29-26(32)20-31(16-7-17-33)25-13-4-9-22-10-5-14-28-27(22)25/h2-3,5,10-12,14,21,25,33H,4,6-9,13,15-20H2,1H3/t21-,25-/m0/s1

InChIKey

PXSYBAMOAXOVKV-OFVILXPXSA-N

Compound name

3-[[1-[[(3S)-1-methylpiperidin-3-yl]methyl]benzimidazol-2-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propan-1-ol

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]+	448.30708	211.7
[M+Na]+	470.28902	214.1
[M-H]-	446.29252	215.7
[M+NH4]+	465.33362	217.5
[M+K]+	486.26296	206.4
[M+H-H2O]+	430.29706	197.7
[M+HCOO]-	492.29800	221.7
[M+CH3COO]-	506.31365	216.5
[M+Na-2H]-	468.27447	210.6
[M]+	447.29925	208.3
[M]-	447.30035	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.30708

211.7

[M+Na]+

470.28902

214.1

[M-H]-

446.29252

215.7

[M+NH4]+

465.33362

217.5

[M+K]+

486.26296

206.4

[M+H-H2O]+

430.29706

197.7

[M+HCOO]-

492.29800

221.7

[M+CH3COO]-

506.31365

216.5

[M+Na-2H]-

468.27447

210.6

[M]+

447.29925

208.3

[M]-

447.30035

208.3

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

Schembl4000160

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe