PubChemLite - Schembl21096101 (C43H70O10)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-

InChIKey

ZRLAOEYZSKXGSL-BUEKYXDKSA-N

Compound name

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	747.50418	277.1
[M+Na]+	769.48612	277.6
[M+NH4]+	764.53072	275.1
[M+K]+	785.46006	277.9
[M-H]-	745.48962	269.1
[M+Na-2H]-	767.47157	276.0
[M]+	746.49635	275.0
[M]-	746.49745	275.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.50418

277.1

[M+Na]+

769.48612

277.6

[M+NH4]+

764.53072

275.1

[M+K]+

785.46006

277.9

[M-H]-

745.48962

269.1

[M+Na-2H]-

767.47157

276.0

[M]+

746.49635

275.0

[M]-

746.49745

275.0

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

Schembl21096101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe