PubChemLite - Pe(p-18:0/20:1(11z)) (C43H84NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,35,38,42H,3-16,18,20-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,38-35-/t42-/m1/s1

InChIKey

HXUHHWPZGOIBGO-HBHQMZOPSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-icos-11-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]+	758.60578	285.6
[M+Na]+	780.58772	287.8
[M-H]-	756.59122	273.0
[M+NH4]+	775.63232	287.6
[M+K]+	796.56166	290.3
[M+H-H2O]+	740.59576	274.4
[M+HCOO]-	802.59670	286.8
[M+CH3COO]-	816.61235	292.8
[M+Na-2H]-	778.57317	262.8
[M]+	757.59795	281.3
[M]-	757.59905	281.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.60578

285.6

[M+Na]+

780.58772

287.8

[M-H]-

756.59122

273.0

[M+NH4]+

775.63232

287.6

[M+K]+

796.56166

290.3

[M+H-H2O]+

740.59576

274.4

[M+HCOO]-

802.59670

286.8

[M+CH3COO]-

816.61235

292.8

[M+Na-2H]-

778.57317

262.8

[M]+

757.59795

281.3

[M]-

757.59905

281.3

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

Pe(p-18:0/20:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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