PubChemLite - Bohenin (C65H124O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h27,36,62H,4-26,28-35,37-61H2,1-3H3/b36-27-

InChIKey

PTKKMDRSYOCXLG-RLANJUCJSA-N

Compound name

[3-docosanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 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]+	1001.9471	351.7
[M+Na]+	1023.9290	349.8
[M+NH4]+	1018.9736	353.5
[M+K]+	1039.9030	355.5
[M-H]-	999.93252	330.4
[M+Na-2H]-	1021.9145	342.4
[M]+	1000.9393	347.0
[M]-	1000.9403	347.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1001.9471

351.7

[M+Na]+

1023.9290

349.8

[M+NH4]+

1018.9736

353.5

[M+K]+

1039.9030

355.5

[M-H]-

999.93252

330.4

[M+Na-2H]-

1021.9145

342.4

[M]+

1000.9393

347.0

[M]-

1000.9403

347.0

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

Bohenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe