PubChemLite - 45320-65-8 (C43H83N3O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC=CCCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCCC=CCCCCCCCC

InChI

InChI=1S/C43H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42(47)44-38-34-40-46(3)41-35-39-45-43(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-41H2,1-3H3,(H,44,47)(H,45,48)

InChIKey

NGBCHNCGPJMVHI-UHFFFAOYSA-N

Compound name

N-[3-[methyl-[3-(octadec-9-enoylamino)propyl]amino]propyl]octadec-9-enamide

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]+	674.65578	295.9
[M+Na]+	696.63772	306.7
[M-H]-	672.64122	286.2
[M+NH4]+	691.68232	297.6
[M+K]+	712.61166	307.4
[M+H-H2O]+	656.64576	293.7
[M+HCOO]-	718.64670	293.5
[M+CH3COO]-	732.66235	292.6
[M+Na-2H]-	694.62317	277.7
[M]+	673.64795	289.4
[M]-	673.64905	289.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

674.65578

295.9

[M+Na]+

696.63772

306.7

[M-H]-

672.64122

286.2

[M+NH4]+

691.68232

297.6

[M+K]+

712.61166

307.4

[M+H-H2O]+

656.64576

293.7

[M+HCOO]-

718.64670

293.5

[M+CH3COO]-

732.66235

292.6

[M+Na-2H]-

694.62317

277.7

[M]+

673.64795

289.4

[M]-

673.64905

289.4

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

45320-65-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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