PubChemLite - 1-stearoyl-2-stearyl-3-behenoyl-glycerol (C61H120O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C61H120O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-58-59(64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)57-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h59H,4-58H2,1-3H3/t59-/m0/s1

InChIKey

CYDMAGIJGZLUTC-MNPYLUJASA-N

Compound name

[(2S)-3-octadecanoyloxy-2-octadecoxypropyl] 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]+	933.92088	337.1
[M+Na]+	955.90282	338.5
[M-H]-	931.90632	314.0
[M+NH4]+	950.94742	341.2
[M+K]+	971.87676	350.2
[M+H-H2O]+	915.91086	336.0
[M+HCOO]-	977.91180	331.4
[M+CH3COO]-	991.92745	327.7
[M+Na-2H]-	953.88827	311.7
[M]+	932.91305	339.0
[M]-	932.91415	339.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.92088

337.1

[M+Na]+

955.90282

338.5

[M-H]-

931.90632

314.0

[M+NH4]+

950.94742

341.2

[M+K]+

971.87676

350.2

[M+H-H2O]+

915.91086

336.0

[M+HCOO]-

977.91180

331.4

[M+CH3COO]-

991.92745

327.7

[M+Na-2H]-

953.88827

311.7

[M]+

932.91305

339.0

[M]-

932.91415

339.0

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

1-stearoyl-2-stearyl-3-behenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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