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	345.8
[M+Na]+	1023.9290	347.9
[M-H]-	999.93252	325.2
[M+NH4]+	1018.9736	353.0
[M+K]+	1039.9030	360.7
[M+H-H2O]+	983.93706	345.3
[M+HCOO]-	1045.9380	338.1
[M+CH3COO]-	1059.9537	336.7
[M+Na-2H]-	1021.9145	320.5
[M]+	1000.9393	348.9
[M]-	1000.9403	348.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1001.9471

345.8

[M+Na]+

1023.9290

347.9

[M-H]-

999.93252

325.2

[M+NH4]+

1018.9736

353.0

[M+K]+

1039.9030

360.7

[M+H-H2O]+

983.93706

345.3

[M+HCOO]-

1045.9380

338.1

[M+CH3COO]-

1059.9537

336.7

[M+Na-2H]-

1021.9145

320.5

[M]+

1000.9393

348.9

[M]-

1000.9403

348.9

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