PubChemLite - Pc(18:3(6z,9z,12z)/12:0) (C38H71NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C38H70NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-22-15-13-11-9-7-2/h14,16,18-19,21,23,36H,6-13,15,17,20,22,24-35H2,1-5H3/p+1/b16-14-,19-18-,23-21-/t36-/m1/s1

InChIKey

IJLXGIXJTQFARG-GNMSLMSHSA-O

Compound name

2-[[(2R)-2-dodecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	701.49904	269.8
[M+Na]+	723.48098	273.6
[M-H]-	699.48448	266.8
[M+NH4]+	718.52558	278.9
[M+K]+	739.45492	273.7
[M+H-H2O]+	683.48902	255.5
[M+HCOO]-	745.48996	278.3
[M+CH3COO]-	759.50561	273.9
[M+Na-2H]-	721.46643	251.3
[M]+	700.49121	267.6
[M]-	700.49231	267.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.49904

269.8

[M+Na]+

723.48098

273.6

[M-H]-

699.48448

266.8

[M+NH4]+

718.52558

278.9

[M+K]+

739.45492

273.7

[M+H-H2O]+

683.48902

255.5

[M+HCOO]-

745.48996

278.3

[M+CH3COO]-

759.50561

273.9

[M+Na-2H]-

721.46643

251.3

[M]+

700.49121

267.6

[M]-

700.49231

267.6

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

Pc(18:3(6z,9z,12z)/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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