PubChemLite - Nsc27417 (C39H62N2O4)

Structural Information

Molecular Formula

SMILES

CCCCC(CCCCCC(CCCC)C1C2=CC(=C(C=C2CC(N1)C)OC)OC)C3C4=CC(=C(C=C4CC(N3)C)OC)OC

InChI

InChI=1S/C39H62N2O4/c1-9-11-16-28(38-32-24-36(44-7)34(42-5)22-30(32)20-26(3)40-38)18-14-13-15-19-29(17-12-10-2)39-33-25-37(45-8)35(43-6)23-31(33)21-27(4)41-39/h22-29,38-41H,9-21H2,1-8H3

InChIKey

RRHVACSLJXKJCZ-UHFFFAOYSA-N

Compound name

1-[11-(6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)pentadecan-5-yl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline

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]+	623.47823	268.0
[M+Na]+	645.46017	266.2
[M-H]-	621.46367	267.0
[M+NH4]+	640.50477	267.4
[M+K]+	661.43411	259.2
[M+H-H2O]+	605.46821	255.1
[M+HCOO]-	667.46915	269.3
[M+CH3COO]-	681.48480	271.8
[M+Na-2H]-	643.44562	256.6
[M]+	622.47040	271.4
[M]-	622.47150	271.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.47823

268.0

[M+Na]+

645.46017

266.2

[M-H]-

621.46367

267.0

[M+NH4]+

640.50477

267.4

[M+K]+

661.43411

259.2

[M+H-H2O]+

605.46821

255.1

[M+HCOO]-

667.46915

269.3

[M+CH3COO]-

681.48480

271.8

[M+Na-2H]-

643.44562

256.6

[M]+

622.47040

271.4

[M]-

622.47150

271.4

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

Nsc27417

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe