PubChemLite - Pa(20:3(8z,11z,14z)/16:1(9z)) (C39H69O8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,37H,3-10,12,15,19,21,23-36H2,1-2H3,(H2,42,43,44)/b13-11-,16-14-,18-17-,22-20-/t37-/m1/s1

InChIKey

NQJLGOAUOTZSQL-HNYBRTIVSA-N

Compound name

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (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]+	697.48028	266.5
[M+Na]+	719.46222	269.4
[M-H]-	695.46572	258.0
[M+NH4]+	714.50682	271.7
[M+K]+	735.43616	270.6
[M+H-H2O]+	679.47026	257.0
[M+HCOO]-	741.47120	270.5
[M+CH3COO]-	755.48685	273.7
[M+Na-2H]-	717.44767	246.9
[M]+	696.47245	264.3
[M]-	696.47355	264.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.48028

266.5

[M+Na]+

719.46222

269.4

[M-H]-

695.46572

258.0

[M+NH4]+

714.50682

271.7

[M+K]+

735.43616

270.6

[M+H-H2O]+

679.47026

257.0

[M+HCOO]-

741.47120

270.5

[M+CH3COO]-

755.48685

273.7

[M+Na-2H]-

717.44767

246.9

[M]+

696.47245

264.3

[M]-

696.47355

264.3

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

Pa(20:3(8z,11z,14z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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