PubChemLite - Caproctamine (C40H66N4O4)

Structural Information

Molecular Formula

SMILES

CN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)CC1=CC=CC=C1OC)CC2=CC=CC=C2OC

InChI

InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3

InChIKey

HDAQKLAKMZNBQB-UHFFFAOYSA-N

Compound name

6-[(2-methoxyphenyl)methyl-methylamino]-N-[8-[6-[(2-methoxyphenyl)methyl-methylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide

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]+	667.51568	282.5
[M+Na]+	689.49762	275.9
[M-H]-	665.50112	289.5
[M+NH4]+	684.54222	282.5
[M+K]+	705.47156	275.2
[M+H-H2O]+	649.50566	267.9
[M+HCOO]-	711.50660	273.2
[M+CH3COO]-	725.52225	298.6
[M+Na-2H]-	687.48307	272.4
[M]+	666.50785	295.8
[M]-	666.50895	295.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.51568

282.5

[M+Na]+

689.49762

275.9

[M-H]-

665.50112

289.5

[M+NH4]+

684.54222

282.5

[M+K]+

705.47156

275.2

[M+H-H2O]+

649.50566

267.9

[M+HCOO]-

711.50660

273.2

[M+CH3COO]-

725.52225

298.6

[M+Na-2H]-

687.48307

272.4

[M]+

666.50785

295.8

[M]-

666.50895

295.8

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

Caproctamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe