PubChemLite - Schembl4933507 (C29H38N8)

Structural Information

Molecular Formula

SMILES

CCCN=C(NC#N)N1CCC[C@@H](C1)CN2C3=CC=CC=C3N=C2CN(C)[C@H]4CCCC5=C4N=CC=C5

InChI

InChI=1S/C29H38N8/c1-3-15-32-29(33-21-30)36-17-8-9-22(18-36)19-37-25-13-5-4-12-24(25)34-27(37)20-35(2)26-14-6-10-23-11-7-16-31-28(23)26/h4-5,7,11-13,16,22,26H,3,6,8-10,14-15,17-20H2,1-2H3,(H,32,33)/t22-,26-/m0/s1

InChIKey

DDMQPPLQWUBLIP-NVQXNPDNSA-N

Compound name

(3R)-N-cyano-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]-N'-propylpiperidine-1-carboximidamide

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]+	499.32921	217.8
[M+Na]+	521.31115	221.2
[M-H]-	497.31465	220.4
[M+NH4]+	516.35575	220.8
[M+K]+	537.28509	210.8
[M+H-H2O]+	481.31919	196.6
[M+HCOO]-	543.32013	227.5
[M+CH3COO]-	557.33578	220.3
[M+Na-2H]-	519.29660	216.9
[M]+	498.32138	208.9
[M]-	498.32248	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.32921

217.8

[M+Na]+

521.31115

221.2

[M-H]-

497.31465

220.4

[M+NH4]+

516.35575

220.8

[M+K]+

537.28509

210.8

[M+H-H2O]+

481.31919

196.6

[M+HCOO]-

543.32013

227.5

[M+CH3COO]-

557.33578

220.3

[M+Na-2H]-

519.29660

216.9

[M]+

498.32138

208.9

[M]-

498.32248

208.9

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

Schembl4933507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe