PubChemLite - Tg(i-19:0/22:0/21:0) (C65H126O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C65H126O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33-38-42-46-50-54-58-65(68)71-62(60-70-64(67)57-53-49-45-41-37-34-30-31-35-39-43-47-51-55-61(3)4)59-69-63(66)56-52-48-44-40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-2/h61-62H,5-60H2,1-4H3/t62-/m1/s1

InChIKey

BJBACTLKLRGNIC-YEASRJMDSA-N

Compound name

[(2R)-1-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propan-2-yl] docosanoate

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]+	1003.9627	347.3
[M+Na]+	1025.9447	349.3
[M-H]-	1001.9482	327.5
[M+NH4]+	1020.9893	355.8
[M+K]+	1041.9186	363.1
[M+H-H2O]+	985.95270	347.4
[M+HCOO]-	1047.9536	336.3
[M+CH3COO]-	1061.9693	338.0
[M+Na-2H]-	1023.9301	322.2
[M]+	1002.9549	350.9
[M]-	1002.9560	350.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1003.9627

347.3

[M+Na]+

1025.9447

349.3

[M-H]-

1001.9482

327.5

[M+NH4]+

1020.9893

355.8

[M+K]+

1041.9186

363.1

[M+H-H2O]+

985.95270

347.4

[M+HCOO]-

1047.9536

336.3

[M+CH3COO]-

1061.9693

338.0

[M+Na-2H]-

1023.9301

322.2

[M]+

1002.9549

350.9

[M]-

1002.9560

350.9

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

Tg(i-19:0/22:0/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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