PubChemLite - Pe(p-18:1(11z)/14:0) (C37H72NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C37H72NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h13,15,29,32,36H,3-12,14,16-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b15-13-,32-29-/t36-/m1/s1

InChIKey

GTGGXZYFNRKZJC-AOXBWRSQSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propan-2-yl] tetradecanoate

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]+	674.51192	266.2
[M+Na]+	696.49386	269.4
[M-H]-	672.49736	255.9
[M+NH4]+	691.53846	268.2
[M+K]+	712.46780	269.4
[M+H-H2O]+	656.50190	255.6
[M+HCOO]-	718.50284	269.7
[M+CH3COO]-	732.51849	276.7
[M+Na-2H]-	694.47931	245.7
[M]+	673.50409	261.5
[M]-	673.50519	261.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

674.51192

266.2

[M+Na]+

696.49386

269.4

[M-H]-

672.49736

255.9

[M+NH4]+

691.53846

268.2

[M+K]+

712.46780

269.4

[M+H-H2O]+

656.50190

255.6

[M+HCOO]-

718.50284

269.7

[M+CH3COO]-

732.51849

276.7

[M+Na-2H]-

694.47931

245.7

[M]+

673.50409

261.5

[M]-

673.50519

261.5

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

Pe(p-18:1(11z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe