PubChemLite - Schembl3990855 (C28H39N5O)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCC[C@@H](C1)CN2C3=CC=CC=C3N=C2CN(CCO)[C@H]4CCCC5=C4N=CC=C5

InChI

InChI=1S/C28H39N5O/c1-21(2)31-15-7-8-22(18-31)19-33-25-12-4-3-11-24(25)30-27(33)20-32(16-17-34)26-13-5-9-23-10-6-14-29-28(23)26/h3-4,6,10-12,14,21-22,26,34H,5,7-9,13,15-20H2,1-2H3/t22-,26-/m0/s1

InChIKey

USAIXVIEVCGFRQ-NVQXNPDNSA-N

Compound name

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

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]+	462.32274	215.8
[M+Na]+	484.30468	217.4
[M-H]-	460.30818	219.7
[M+NH4]+	479.34928	221.0
[M+K]+	500.27862	210.1
[M+H-H2O]+	444.31272	202.0
[M+HCOO]-	506.31366	224.5
[M+CH3COO]-	520.32931	220.1
[M+Na-2H]-	482.29013	213.2
[M]+	461.31491	212.2
[M]-	461.31601	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.32274

215.8

[M+Na]+

484.30468

217.4

[M-H]-

460.30818

219.7

[M+NH4]+

479.34928

221.0

[M+K]+

500.27862

210.1

[M+H-H2O]+

444.31272

202.0

[M+HCOO]-

506.31366

224.5

[M+CH3COO]-

520.32931

220.1

[M+Na-2H]-

482.29013

213.2

[M]+

461.31491

212.2

[M]-

461.31601

212.2

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

Schembl3990855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe