PubChemLite - Tg(21:0/22:0/a-15:0)[rac] (C61H118O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H118O6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-46-50-54-61(64)67-58(56-66-60(63)53-49-45-41-38-37-39-43-47-51-57(4)7-3)55-65-59(62)52-48-44-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h57-58H,5-56H2,1-4H3/t57?,58-/m0/s1

InChIKey

IXWSPLJKZMIKPC-ISBVVKTBSA-N

Compound name

[(2S)-1-henicosanoyloxy-3-(12-methyltetradecanoyloxy)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]+	947.90008	336.0
[M+Na]+	969.88202	338.7
[M-H]-	945.88552	317.6
[M+NH4]+	964.92662	344.5
[M+K]+	985.85596	350.8
[M+H-H2O]+	929.89006	336.4
[M+HCOO]-	991.89100	326.4
[M+CH3COO]-	1005.9067	328.8
[M+Na-2H]-	967.86747	312.3
[M]+	946.89225	339.0
[M]-	946.89335	339.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

947.90008

336.0

[M+Na]+

969.88202

338.7

[M-H]-

945.88552

317.6

[M+NH4]+

964.92662

344.5

[M+K]+

985.85596

350.8

[M+H-H2O]+

929.89006

336.4

[M+HCOO]-

991.89100

326.4

[M+CH3COO]-

1005.9067

328.8

[M+Na-2H]-

967.86747

312.3

[M]+

946.89225

339.0

[M]-

946.89335

339.0

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

Tg(21:0/22:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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