PubChemLite - Pe(p-18:0/24:0) (C47H94NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h39,42,46H,3-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b42-39-/t46-/m1/s1

InChIKey

INMHMTJOIRYKJZ-SUCXLRAGSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] tetracosanoate

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]+	816.68408	300.4
[M+Na]+	838.66602	301.3
[M-H]-	814.66952	285.5
[M+NH4]+	833.71062	302.0
[M+K]+	854.63996	305.9
[M+H-H2O]+	798.67406	288.8
[M+HCOO]-	860.67500	299.2
[M+CH3COO]-	874.69065	304.4
[M+Na-2H]-	836.65147	275.5
[M]+	815.67625	296.7
[M]-	815.67735	296.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

816.68408

300.4

[M+Na]+

838.66602

301.3

[M-H]-

814.66952

285.5

[M+NH4]+

833.71062

302.0

[M+K]+

854.63996

305.9

[M+H-H2O]+

798.67406

288.8

[M+HCOO]-

860.67500

299.2

[M+CH3COO]-

874.69065

304.4

[M+Na-2H]-

836.65147

275.5

[M]+

815.67625

296.7

[M]-

815.67735

296.7

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

Pe(p-18:0/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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