PubChemLite - Lysopc(20:3(5z,8z,11z)) (C28H53NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O

InChI

InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,15-16,18-19,27,30H,5-11,14,17,20-26H2,1-4H3/p+1/b13-12-,16-15-,19-18-/t27-/m1/s1

InChIKey

YHGXYYIGHBPDMX-BUTFDPNWSA-O

Compound name

2-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]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]+	547.36324	233.6
[M+Na]+	569.34518	237.7
[M-H]-	545.34868	230.9
[M+NH4]+	564.38978	238.0
[M+K]+	585.31912	233.7
[M+H-H2O]+	529.35322	218.4
[M+HCOO]-	591.35416	246.2
[M+CH3COO]-	605.36981	242.8
[M+Na-2H]-	567.33063	217.9
[M]+	546.35541	229.5
[M]-	546.35651	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.36324

233.6

[M+Na]+

569.34518

237.7

[M-H]-

545.34868

230.9

[M+NH4]+

564.38978

238.0

[M+K]+

585.31912

233.7

[M+H-H2O]+

529.35322

218.4

[M+HCOO]-

591.35416

246.2

[M+CH3COO]-

605.36981

242.8

[M+Na-2H]-

567.33063

217.9

[M]+

546.35541

229.5

[M]-

546.35651

229.5

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

Lysopc(20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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