PubChemLite - Pa(20:3(8z,11z,14z)/15:0) (C38H69O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,36H,3-10,12,14-16,19,22-35H2,1-2H3,(H2,41,42,43)/b13-11-,18-17-,21-20-/t36-/m1/s1

InChIKey

NIKRUQUZGKQIDG-ILXKRTFMSA-N

Compound name

[(2R)-2-pentadecanoyloxy-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]+	685.48028	265.2
[M+Na]+	707.46222	267.6
[M-H]-	683.46572	256.2
[M+NH4]+	702.50682	270.0
[M+K]+	723.43616	268.8
[M+H-H2O]+	667.47026	255.7
[M+HCOO]-	729.47120	268.6
[M+CH3COO]-	743.48685	272.2
[M+Na-2H]-	705.44767	245.4
[M]+	684.47245	263.0
[M]-	684.47355	263.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.48028

265.2

[M+Na]+

707.46222

267.6

[M-H]-

683.46572

256.2

[M+NH4]+

702.50682

270.0

[M+K]+

723.43616

268.8

[M+H-H2O]+

667.47026

255.7

[M+HCOO]-

729.47120

268.6

[M+CH3COO]-

743.48685

272.2

[M+Na-2H]-

705.44767

245.4

[M]+

684.47245

263.0

[M]-

684.47355

263.0

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)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe