PubChemLite - Schembl31469207 (C57H104O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19-20,23,25,27,54H,4-15,17-18,21-22,24,26,28-53H2,1-3H3/b19-16-,23-20-,27-25-/t54-/m0/s1

InChIKey

MLRYMYSXHCUZDL-VXLYYTGTSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

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]+	885.79054	318.7
[M+Na]+	907.77248	323.2
[M-H]-	883.77598	302.6
[M+NH4]+	902.81708	326.4
[M+K]+	923.74642	331.9
[M+H-H2O]+	867.78052	318.9
[M+HCOO]-	929.78146	315.4
[M+CH3COO]-	943.79711	315.9
[M+Na-2H]-	905.75793	297.1
[M]+	884.78271	320.2
[M]-	884.78381	320.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

885.79054

318.7

[M+Na]+

907.77248

323.2

[M-H]-

883.77598

302.6

[M+NH4]+

902.81708

326.4

[M+K]+

923.74642

331.9

[M+H-H2O]+

867.78052

318.9

[M+HCOO]-

929.78146

315.4

[M+CH3COO]-

943.79711

315.9

[M+Na-2H]-

905.75793

297.1

[M]+

884.78271

320.2

[M]-

884.78381

320.2

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

Schembl31469207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe