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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h62H,4-61H2,1-3H3/t62-/m0/s1

InChIKey

OOWDYUYKJMCOIM-PNVGIOEQSA-N

Compound name

[(2S)-1-henicosanoyloxy-3-nonadecanoyloxypropan-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	348.1
[M+Na]+	1025.9447	349.6
[M-H]-	1001.9482	326.7
[M+NH4]+	1020.9893	355.0
[M+K]+	1041.9186	362.8
[M+H-H2O]+	985.95270	347.6
[M+HCOO]-	1047.9536	339.6
[M+CH3COO]-	1061.9693	337.6
[M+Na-2H]-	1023.9301	322.3
[M]+	1002.9549	351.4
[M]-	1002.9560	351.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1003.9627

348.1

[M+Na]+

1025.9447

349.6

[M-H]-

1001.9482

326.7

[M+NH4]+

1020.9893

355.0

[M+K]+

1041.9186

362.8

[M+H-H2O]+

985.95270

347.6

[M+HCOO]-

1047.9536

339.6

[M+CH3COO]-

1061.9693

337.6

[M+Na-2H]-

1023.9301

322.3

[M]+

1002.9549

351.4

[M]-

1002.9560

351.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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