PubChemLite - Hexadecyl-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b (C28H53NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCNC[C@@H]1C2C(C3C(O1)OC(O3)(C)C)OC(O2)(C)C

InChI

InChI=1S/C28H53NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-21-22-23-24(32-27(2,3)31-23)25-26(30-22)34-28(4,5)33-25/h22-26,29H,6-21H2,1-5H3/t22-,23?,24?,25?,26?/m1/s1

InChIKey

FROACNSDABLTAS-MODHXXQDSA-N

Compound name

N-[[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]hexadecan-1-amine

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]+	484.39964	228.5
[M+Na]+	506.38158	229.8
[M-H]-	482.38508	233.3
[M+NH4]+	501.42618	238.8
[M+K]+	522.35552	230.1
[M+H-H2O]+	466.38962	224.6
[M+HCOO]-	528.39056	236.8
[M+CH3COO]-	542.40621	244.7
[M+Na-2H]-	504.36703	227.2
[M]+	483.39181	238.0
[M]-	483.39291	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.39964

228.5

[M+Na]+

506.38158

229.8

[M-H]-

482.38508

233.3

[M+NH4]+

501.42618

238.8

[M+K]+

522.35552

230.1

[M+H-H2O]+

466.38962

224.6

[M+HCOO]-

528.39056

236.8

[M+CH3COO]-

542.40621

244.7

[M+Na-2H]-

504.36703

227.2

[M]+

483.39181

238.0

[M]-

483.39291

238.0

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

Hexadecyl-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe