Schembl31443485 (C61H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C61H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,28,30-31,36,39,58H,4-15,17-18,20,22-23,26-27,29,32-35,37-38,40-57H2,1-3H3/b19-16-,24-21-,28-25-,31-30-,39-36-/t58-/m0/s1

InChIKey

QHRHDZWVUNTBMM-NIJFRIAJSA-N

Compound name

[(2S)-3-octadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	937.821876	326.3
[M+Na]+	959.803818	331.4
[M-H]-	935.807324	310.4
[M+NH4]+	954.848423	334.6
[M+K]+	975.777758	340.7
[M+H-H2O]+	919.811860	326.3
[M+HCOO]-	981.812801	323.3
[M+CH3COO]-	995.828451	323.7
[M+Na-2H]-	957.789266	304.4
[M]+	936.81405142	327.9
[M]-	936.81514858	327.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

937.821876

326.3

[M+Na]+

959.803818

331.4

[M-H]-

935.807324

310.4

[M+NH4]+

954.848423

334.6

[M+K]+

975.777758

340.7

[M+H-H2O]+

919.811860

326.3

[M+HCOO]-

981.812801

323.3

[M+CH3COO]-

995.828451

323.7

[M+Na-2H]-

957.789266

304.4

[M]+

936.81405142

327.9

[M]-

936.81514858

327.9

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

Schembl31443485

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe