PubChemLite - Schembl4115671 (C24H31N5)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1C[C@H]3CCCNC3)[C@H]4CCCC5=C4N=CC=C5

InChI

InChI=1S/C24H31N5/c1-28(22-12-4-8-19-9-6-14-26-24(19)22)17-23-27-20-10-2-3-11-21(20)29(23)16-18-7-5-13-25-15-18/h2-3,6,9-11,14,18,22,25H,4-5,7-8,12-13,15-17H2,1H3/t18-,22-/m0/s1

InChIKey

XHRXIYNWBWPAAC-AVRDEDQJSA-N

Compound name

(8S)-N-methyl-N-[[1-[[(3S)-piperidin-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]+	390.26521	195.0
[M+Na]+	412.24715	198.2
[M-H]-	388.25065	199.2
[M+NH4]+	407.29175	203.1
[M+K]+	428.22109	190.4
[M+H-H2O]+	372.25519	181.5
[M+HCOO]-	434.25613	206.1
[M+CH3COO]-	448.27178	201.1
[M+Na-2H]-	410.23260	196.1
[M]+	389.25738	189.0
[M]-	389.25848	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.26521

195.0

[M+Na]+

412.24715

198.2

[M-H]-

388.25065

199.2

[M+NH4]+

407.29175

203.1

[M+K]+

428.22109

190.4

[M+H-H2O]+

372.25519

181.5

[M+HCOO]-

434.25613

206.1

[M+CH3COO]-

448.27178

201.1

[M+Na-2H]-

410.23260

196.1

[M]+

389.25738

189.0

[M]-

389.25848

189.0

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

Schembl4115671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe