PubChemLite - Tripentaerythritol octanitrate (C15H24N8O26)

Structural Information

Molecular Formula

SMILES

C(C(COCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]

InChI

InChI=1S/C15H24N8O26/c24-16(25)42-5-13(6-43-17(26)27,1-40-3-14(7-44-18(28)29,8-45-19(30)31)9-46-20(32)33)2-41-4-15(10-47-21(34)35,11-48-22(36)37)12-49-23(38)39/h1-12H2

InChIKey

GYWXVZWHRSNPPQ-UHFFFAOYSA-N

Compound name

[2,2-bis(nitrooxymethyl)-3-[3-nitrooxy-2-[[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]methyl]-2-(nitrooxymethyl)propoxy]propyl] nitrate

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]+	733.08748	229.9
[M+Na]+	755.06942	230.2
[M-H]-	731.07292	229.9
[M+NH4]+	750.11402	230.3
[M+K]+	771.04336	230.9
[M+H-H2O]+	715.07746	230.2
[M+HCOO]-	777.07840	231.2
[M+CH3COO]-	791.09405	229.2
[M+Na-2H]-	753.05487	232.5
[M]+	732.07965	230.3
[M]-	732.08075	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.08748

229.9

[M+Na]+

755.06942

230.2

[M-H]-

731.07292

229.9

[M+NH4]+

750.11402

230.3

[M+K]+

771.04336

230.9

[M+H-H2O]+

715.07746

230.2

[M+HCOO]-

777.07840

231.2

[M+CH3COO]-

791.09405

229.2

[M+Na-2H]-

753.05487

232.5

[M]+

732.07965

230.3

[M]-

732.08075

230.3

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

Tripentaerythritol octanitrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe