PubChemLite - Pe(p-18:1(11z)/16:0) (C39H76NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,31,34,38H,3-12,14,16-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b15-13-,34-31-/t38-/m1/s1

InChIKey

MYXWLPFBAVVSPF-NHGOJEJISA-N

Compound name

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

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]+	702.54323	272.4
[M+Na]+	724.52517	276.1
[M+NH4]+	719.56977	276.0
[M+K]+	740.49911	275.9
[M-H]-	700.52867	261.2
[M+Na-2H]-	722.51062	271.9
[M]+	701.53540	270.6
[M]-	701.53650	270.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.54323

272.4

[M+Na]+

724.52517

276.1

[M+NH4]+

719.56977

276.0

[M+K]+

740.49911

275.9

[M-H]-

700.52867

261.2

[M+Na-2H]-

722.51062

271.9

[M]+

701.53540

270.6

[M]-

701.53650

270.6

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)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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