PubChemLite - Pc(o-18:0/20:1(9z)) (C46H93NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCCCC

InChI

InChI=1S/C46H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h24-25,45H,6-23,26-44H2,1-5H3/p+1/b25-24-/t45-/m1/s1

InChIKey

DBNUPYDJSILSJX-VABJTFOOSA-O

Compound name

2-[hydroxy-[(2R)-2-[(Z)-icos-9-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

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]+	803.67623	300.5
[M+Na]+	825.65817	300.9
[M-H]-	801.66167	289.7
[M+NH4]+	820.70277	306.0
[M+K]+	841.63211	305.4
[M+H-H2O]+	785.66621	284.4
[M+HCOO]-	847.66715	305.9
[M+CH3COO]-	861.68280	297.6
[M+Na-2H]-	823.64362	276.9
[M]+	802.66840	298.4
[M]-	802.66950	298.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.67623

300.5

[M+Na]+

825.65817

300.9

[M-H]-

801.66167

289.7

[M+NH4]+

820.70277

306.0

[M+K]+

841.63211

305.4

[M+H-H2O]+

785.66621

284.4

[M+HCOO]-

847.66715

305.9

[M+CH3COO]-

861.68280

297.6

[M+Na-2H]-

823.64362

276.9

[M]+

802.66840

298.4

[M]-

802.66950

298.4

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

Pc(o-18:0/20:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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