PubChemLite - Pa(22:6(4z,7z,10z,13z,16z,19z)/15:0) (C40H67O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O

InChI

InChI=1S/C40H67O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,38H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-37H2,1-2H3,(H2,43,44,45)/b7-5-,13-11-,18-17-,21-20-,25-23-,30-28-/t38-/m1/s1

InChIKey

GOYJXLDGNRHZFN-AMTUCATKSA-N

Compound name

[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	707.46462	266.2
[M+Na]+	729.44656	270.2
[M-H]-	705.45006	259.1
[M+NH4]+	724.49116	272.0
[M+K]+	745.42050	270.8
[M+H-H2O]+	689.45460	256.8
[M+HCOO]-	751.45554	271.5
[M+CH3COO]-	765.47119	273.9
[M+Na-2H]-	727.43201	247.2
[M]+	706.45679	263.7
[M]-	706.45789	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.46462

266.2

[M+Na]+

729.44656

270.2

[M-H]-

705.45006

259.1

[M+NH4]+

724.49116

272.0

[M+K]+

745.42050

270.8

[M+H-H2O]+

689.45460

256.8

[M+HCOO]-

751.45554

271.5

[M+CH3COO]-

765.47119

273.9

[M+Na-2H]-

727.43201

247.2

[M]+

706.45679

263.7

[M]-

706.45789

263.7

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

Pa(22:6(4z,7z,10z,13z,16z,19z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe