PubChemLite - Tg 16:0-17:1-16:0-d5 (C52H98O6)

Structural Information

Molecular Formula

SMILES

[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h19,22,49H,4-18,20-21,23-48H2,1-3H3/b22-19-/i47D2,48D2,49D

InChIKey

VROAKEJCOVRCMP-FLYSIYFLSA-N

Compound name

[1,1,2,3,3-pentadeuterio-1,3-di(hexadecanoyloxy)propan-2-yl] (Z)-heptadec-10-enoate

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]+	824.77498	298.7
[M+Na]+	846.75692	300.7
[M-H]-	822.76042	285.3
[M+NH4]+	841.80152	306.3
[M+K]+	862.73086	311.4
[M+H-H2O]+	806.76496	293.7
[M+HCOO]-	868.76590	300.9
[M+CH3COO]-	882.78155	306.7
[M+Na-2H]-	844.74237	278.1
[M]+	823.76715	304.9
[M]-	823.76825	304.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.77498

298.7

[M+Na]+

846.75692

300.7

[M-H]-

822.76042

285.3

[M+NH4]+

841.80152

306.3

[M+K]+

862.73086

311.4

[M+H-H2O]+

806.76496

293.7

[M+HCOO]-

868.76590

300.9

[M+CH3COO]-

882.78155

306.7

[M+Na-2H]-

844.74237

278.1

[M]+

823.76715

304.9

[M]-

823.76825

304.9

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

Tg 16:0-17:1-16:0-d5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe