PubChemLite - Pa(14:1(9z)/20:5(5z,8z,11z,14z,17z)) (C37H61O8P)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C37H61O8P/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/h5,7,10-13,16-17,19-20,24,26,35H,3-4,6,8-9,14-15,18,21-23,25,27-34H2,1-2H3,(H2,40,41,42)/b7-5-,12-10-,13-11-,17-16-,20-19-,26-24-/t35-/m1/s1

InChIKey

AYORAHOXSINTAG-WNPHKXSUSA-N

Compound name

[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	665.41768	256.4
[M+Na]+	687.39962	260.9
[M-H]-	663.40312	250.4
[M+NH4]+	682.44422	262.3
[M+K]+	703.37356	260.3
[M+H-H2O]+	647.40766	247.3
[M+HCOO]-	709.40860	262.9
[M+CH3COO]-	723.42425	265.6
[M+Na-2H]-	685.38507	238.6
[M]+	664.40985	253.7
[M]-	664.41095	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.41768

256.4

[M+Na]+

687.39962

260.9

[M-H]-

663.40312

250.4

[M+NH4]+

682.44422

262.3

[M+K]+

703.37356

260.3

[M+H-H2O]+

647.40766

247.3

[M+HCOO]-

709.40860

262.9

[M+CH3COO]-

723.42425

265.6

[M+Na-2H]-

685.38507

238.6

[M]+

664.40985

253.7

[M]-

664.41095

253.7

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)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe