PubChemLite - 63180-02-9 (C45H74O10)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1

InChIKey

QUZHZFAQJATMCA-QAZQWDDOSA-N

Compound name

[(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-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]+	775.53548	280.1
[M+Na]+	797.51742	283.8
[M-H]-	773.52092	273.9
[M+NH4]+	792.56202	282.5
[M+K]+	813.49136	284.7
[M+H-H2O]+	757.52546	279.8
[M+HCOO]-	819.52640	288.9
[M+CH3COO]-	833.54205	285.5
[M+Na-2H]-	795.50287	260.4
[M]+	774.52765	277.0
[M]-	774.52875	277.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.53548

280.1

[M+Na]+

797.51742

283.8

[M-H]-

773.52092

273.9

[M+NH4]+

792.56202

282.5

[M+K]+

813.49136

284.7

[M+H-H2O]+

757.52546

279.8

[M+HCOO]-

819.52640

288.9

[M+CH3COO]-

833.54205

285.5

[M+Na-2H]-

795.50287

260.4

[M]+

774.52765

277.0

[M]-

774.52875

277.0

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

63180-02-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe