PubChemLite - Pe(p-18:0/17:2(9z,12z)) (C40H76NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC

InChI

InChI=1S/C40H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41)48-40(42)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,32,35,39H,3-9,11,13-15,17,19-31,33-34,36-38,41H2,1-2H3,(H,43,44)/b12-10-,18-16-,35-32-/t39-/m1/s1

InChIKey

KHEJHICSBLHKMM-IDRCJRPDSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate

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]+	714.54323	273.8
[M+Na]+	736.52517	277.1
[M-H]-	712.52867	263.2
[M+NH4]+	731.56977	276.1
[M+K]+	752.49911	277.9
[M+H-H2O]+	696.53321	263.0
[M+HCOO]-	758.53415	277.0
[M+CH3COO]-	772.54980	283.6
[M+Na-2H]-	734.51062	252.7
[M]+	713.53540	269.1
[M]-	713.53650	269.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.54323

273.8

[M+Na]+

736.52517

277.1

[M-H]-

712.52867

263.2

[M+NH4]+

731.56977

276.1

[M+K]+

752.49911

277.9

[M+H-H2O]+

696.53321

263.0

[M+HCOO]-

758.53415

277.0

[M+CH3COO]-

772.54980

283.6

[M+Na-2H]-

734.51062

252.7

[M]+

713.53540

269.1

[M]-

713.53650

269.1

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

Pe(p-18:0/17:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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