PubChemLite - Pe(p-16:0/18:1(9z)) (C39H76NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,31,34,38H,3-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b19-17-,34-31-/t38-/m1/s1

InChIKey

ZVVYJAAMWXATNY-PRWZWGSOSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]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]+	702.54323	272.7
[M+Na]+	724.52517	275.6
[M-H]-	700.52867	261.7
[M+NH4]+	719.56977	274.8
[M+K]+	740.49911	276.4
[M+H-H2O]+	684.53321	262.0
[M+HCOO]-	746.53415	275.5
[M+CH3COO]-	760.54980	282.1
[M+Na-2H]-	722.51062	251.5
[M]+	701.53540	268.2
[M]-	701.53650	268.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.54323

272.7

[M+Na]+

724.52517

275.6

[M-H]-

700.52867

261.7

[M+NH4]+

719.56977

274.8

[M+K]+

740.49911

276.4

[M+H-H2O]+

684.53321

262.0

[M+HCOO]-

746.53415

275.5

[M+CH3COO]-

760.54980

282.1

[M+Na-2H]-

722.51062

251.5

[M]+

701.53540

268.2

[M]-

701.53650

268.2

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

Pe(p-16:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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