PubChemLite - 1,2-dierucoyl-sn-glycero-3-phosphoethanolamine (C49H94NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17-,20-18-/t47-/m1/s1

InChIKey

VBZSMBBOZFITID-FRWASNMLSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] (Z)-docos-13-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]+	856.67898	304.7
[M+Na]+	878.66092	306.5
[M-H]-	854.66442	292.9
[M+NH4]+	873.70552	309.3
[M+K]+	894.63486	311.4
[M+H-H2O]+	838.66896	293.8
[M+HCOO]-	900.66990	302.0
[M+CH3COO]-	914.68555	309.3
[M+Na-2H]-	876.64637	280.4
[M]+	855.67115	301.9
[M]-	855.67225	301.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

856.67898

304.7

[M+Na]+

878.66092

306.5

[M-H]-

854.66442

292.9

[M+NH4]+

873.70552

309.3

[M+K]+

894.63486

311.4

[M+H-H2O]+

838.66896

293.8

[M+HCOO]-

900.66990

302.0

[M+CH3COO]-

914.68555

309.3

[M+Na-2H]-

876.64637

280.4

[M]+

855.67115

301.9

[M]-

855.67225

301.9

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

1,2-dierucoyl-sn-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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