PubChemLite - Schembl4940282 (C30H43N5)

Structural Information

Molecular Formula

SMILES

CC(C)CN(CC1=NC2=CC=CC=C2N1C[C@H]3CCCN(C3)C(C)C)[C@H]4CCCC5=C4N=CC=C5

InChI

InChI=1S/C30H43N5/c1-22(2)18-34(28-15-7-11-25-12-8-16-31-30(25)28)21-29-32-26-13-5-6-14-27(26)35(29)20-24-10-9-17-33(19-24)23(3)4/h5-6,8,12-14,16,22-24,28H,7,9-11,15,17-21H2,1-4H3/t24-,28-/m0/s1

InChIKey

BTACNCKTZXBULU-CUBQBAPOSA-N

Compound name

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

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]+	474.35912	222.3
[M+Na]+	496.34106	223.2
[M-H]-	472.34456	227.1
[M+NH4]+	491.38566	227.6
[M+K]+	512.31500	216.1
[M+H-H2O]+	456.34910	208.0
[M+HCOO]-	518.35004	230.5
[M+CH3COO]-	532.36569	226.3
[M+Na-2H]-	494.32651	217.7
[M]+	473.35129	219.0
[M]-	473.35239	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.35912

222.3

[M+Na]+

496.34106

223.2

[M-H]-

472.34456

227.1

[M+NH4]+

491.38566

227.6

[M+K]+

512.31500

216.1

[M+H-H2O]+

456.34910

208.0

[M+HCOO]-

518.35004

230.5

[M+CH3COO]-

532.36569

226.3

[M+Na-2H]-

494.32651

217.7

[M]+

473.35129

219.0

[M]-

473.35239

219.0

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

Schembl4940282

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe