PubChemLite - Pa(14:1(9z)/20:3(8z,11z,14z)) (C37H65O8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)O

InChI

InChI=1S/C37H65O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,35H,3-9,14-15,18,21-34H2,1-2H3,(H2,40,41,42)/b12-10-,13-11-,17-16-,20-19-/t35-/m1/s1

InChIKey

JZXCKCSWJJSWFS-PCJSUMBCSA-N

Compound name

[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	669.44898	259.9
[M+Na]+	691.43092	263.2
[M-H]-	667.43442	252.2
[M+NH4]+	686.47552	265.1
[M+K]+	707.40486	263.5
[M+H-H2O]+	651.43896	250.7
[M+HCOO]-	713.43990	264.7
[M+CH3COO]-	727.45555	268.2
[M+Na-2H]-	689.41637	241.1
[M]+	668.44115	257.6
[M]-	668.44225	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.44898

259.9

[M+Na]+

691.43092

263.2

[M-H]-

667.43442

252.2

[M+NH4]+

686.47552

265.1

[M+K]+

707.40486

263.5

[M+H-H2O]+

651.43896

250.7

[M+HCOO]-

713.43990

264.7

[M+CH3COO]-

727.45555

268.2

[M+Na-2H]-

689.41637

241.1

[M]+

668.44115

257.6

[M]-

668.44225

257.6

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

Pa(14:1(9z)/20:3(8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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