PubChemLite - Tg(18:1(9z)/20:0/22:1(13z)) (C63H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,34,60H,4-24,26,29-33,35-59H2,1-3H3/b28-25-,34-27-/t60-/m0/s1

InChIKey

WZWIOTYITIUOCJ-IZQICMPYSA-N

Compound name

[(2R)-2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-13-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]+	971.90008	338.0
[M+Na]+	993.88202	341.0
[M-H]-	969.88552	319.0
[M+NH4]+	988.92662	345.5
[M+K]+	1009.8560	352.5
[M+H-H2O]+	953.89006	337.7
[M+HCOO]-	1015.8910	331.8
[M+CH3COO]-	1029.9067	331.2
[M+Na-2H]-	991.86747	313.9
[M]+	970.89225	340.5
[M]-	970.89335	340.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

971.90008

338.0

[M+Na]+

993.88202

341.0

[M-H]-

969.88552

319.0

[M+NH4]+

988.92662

345.5

[M+K]+

1009.8560

352.5

[M+H-H2O]+

953.89006

337.7

[M+HCOO]-

1015.8910

331.8

[M+CH3COO]-

1029.9067

331.2

[M+Na-2H]-

991.86747

313.9

[M]+

970.89225

340.5

[M]-

970.89335

340.5

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

Tg(18:1(9z)/20:0/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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