PubChemLite - Schembl31469149 (C65H122O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-37-34-29-26-23-20-17-14-11-8-5-2/h18,21,27,36,62H,4-17,19-20,22-26,28-35,37-61H2,1-3H3/b21-18-,36-27-/t62-/m0/s1

InChIKey

CHCMYLJMFQPMNU-CKJIPDDKSA-N

Compound name

[(2S)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate

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]+	999.93141	343.6
[M+Na]+	1021.9133	346.2
[M-H]-	997.91685	323.8
[M+NH4]+	1016.9580	351.0
[M+K]+	1037.8873	358.6
[M+H-H2O]+	981.92139	343.1
[M+HCOO]-	1043.9223	336.7
[M+CH3COO]-	1057.9380	335.9
[M+Na-2H]-	1019.8988	318.8
[M]+	998.92358	346.4
[M]-	998.92468	346.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

999.93141

343.6

[M+Na]+

1021.9133

346.2

[M-H]-

997.91685

323.8

[M+NH4]+

1016.9580

351.0

[M+K]+

1037.8873

358.6

[M+H-H2O]+

981.92139

343.1

[M+HCOO]-

1043.9223

336.7

[M+CH3COO]-

1057.9380

335.9

[M+Na-2H]-

1019.8988

318.8

[M]+

998.92358

346.4

[M]-

998.92468

346.4

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

Schembl31469149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe