Ns00095219 (C35H72O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCO

InChI

InChI=1S/C35H72O10/c1-6-7-8-9-10-11-12-13-14-15-16-18-41-28-32(2)43-30-34(4)45-31-35(5)44-29-33(3)42-27-26-40-25-24-39-23-22-38-21-20-37-19-17-36/h32-36H,6-31H2,1-5H3

InChIKey

DBXAPNMDIYSAHS-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[1-[1-[1-(1-tridecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

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]+	653.519876	274.2
[M+Na]+	675.501818	275.4
[M-H]-	651.505324	263.3
[M+NH4]+	670.546423	280.8
[M+K]+	691.475758	277.5
[M+H-H2O]+	635.509860	275.5
[M+HCOO]-	697.510801	272.0
[M+CH3COO]-	711.526451	269.6
[M+Na-2H]-	673.487266	255.4
[M]+	652.51205142	275.7
[M]-	652.51314858	275.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.519876

274.2

[M+Na]+

675.501818

275.4

[M-H]-

651.505324

263.3

[M+NH4]+

670.546423

280.8

[M+K]+

691.475758

277.5

[M+H-H2O]+

635.509860

275.5

[M+HCOO]-

697.510801

272.0

[M+CH3COO]-

711.526451

269.6

[M+Na-2H]-

673.487266

255.4

[M]+

652.51205142

275.7

[M]-

652.51314858

275.7

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

Ns00095219

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe