PubChemLite - Pe(p-18:1(11z)/18:1(9z)) (C41H78NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,33,36,40H,3-12,14,16-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-18-,36-33-/t40-/m1/s1

InChIKey

VXAQICWVKHYAOM-LQNIOAHJSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (Z)-octadec-9-enoate

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]+	728.55888	277.0
[M+Na]+	750.54082	280.2
[M-H]-	726.54432	266.1
[M+NH4]+	745.58542	279.3
[M+K]+	766.51476	281.4
[M+H-H2O]+	710.54886	266.1
[M+HCOO]-	772.54980	279.9
[M+CH3COO]-	786.56545	286.3
[M+Na-2H]-	748.52627	255.5
[M]+	727.55105	272.4
[M]-	727.55215	272.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.55888

277.0

[M+Na]+

750.54082

280.2

[M-H]-

726.54432

266.1

[M+NH4]+

745.58542

279.3

[M+K]+

766.51476

281.4

[M+H-H2O]+

710.54886

266.1

[M+HCOO]-

772.54980

279.9

[M+CH3COO]-

786.56545

286.3

[M+Na-2H]-

748.52627

255.5

[M]+

727.55105

272.4

[M]-

727.55215

272.4

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)/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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