PubChemLite - Einecs 265-338-5 (C50H100N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(C)CN(CCN(CC(C)O)CC(C)O)CC(C)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C50H100N2O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(55)57-47(5)43-52(40-39-51(41-45(3)53)42-46(4)54)44-48(6)58-50(56)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h45-48,53-54H,7-44H2,1-6H3

InChIKey

GTBPCOPZQKXVEE-UHFFFAOYSA-N

Compound name

1-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-octadecanoyloxypropyl)amino]propan-2-yl octadecanoate

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]+	825.76538	313.0
[M+Na]+	847.74732	320.1
[M-H]-	823.75082	306.6
[M+NH4]+	842.79192	323.9
[M+K]+	863.72126	328.0
[M+H-H2O]+	807.75536	313.9
[M+HCOO]-	869.75630	295.1
[M+CH3COO]-	883.77195	314.7
[M+Na-2H]-	845.73277	293.8
[M]+	824.75755	311.1
[M]-	824.75865	311.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.76538

313.0

[M+Na]+

847.74732

320.1

[M-H]-

823.75082

306.6

[M+NH4]+

842.79192

323.9

[M+K]+

863.72126

328.0

[M+H-H2O]+

807.75536

313.9

[M+HCOO]-

869.75630

295.1

[M+CH3COO]-

883.77195

314.7

[M+Na-2H]-

845.73277

293.8

[M]+

824.75755

311.1

[M]-

824.75865

311.1

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

Einecs 265-338-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe