PubChemLite - Schembl31469147 (C61H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C61H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-35-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3/t58-/m0/s1

InChIKey

IASWGELOHCKNPI-XKJQNMSGSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] 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	336.9
[M+Na]+	969.88202	338.9
[M-H]-	945.88552	316.9
[M+NH4]+	964.92662	343.7
[M+K]+	985.85596	350.6
[M+H-H2O]+	929.89006	336.6
[M+HCOO]-	991.89100	329.6
[M+CH3COO]-	1005.9067	328.3
[M+Na-2H]-	967.86747	312.4
[M]+	946.89225	339.5
[M]-	946.89335	339.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

947.90008

336.9

[M+Na]+

969.88202

338.9

[M-H]-

945.88552

316.9

[M+NH4]+

964.92662

343.7

[M+K]+

985.85596

350.6

[M+H-H2O]+

929.89006

336.6

[M+HCOO]-

991.89100

329.6

[M+CH3COO]-

1005.9067

328.3

[M+Na-2H]-

967.86747

312.4

[M]+

946.89225

339.5

[M]-

946.89335

339.5

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

Schembl31469147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe