PubChemLite - 85966-90-1 (C28H57NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h13-14,28H,6-12,15-26H2,1-5H3/p+1/b14-13-/t28-/m1/s1

InChIKey

ZBOQHUSCQCEBGK-JLRCLJKCSA-O

Compound name

2-[[(2R)-2-acetyloxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]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]+	551.39455	240.1
[M+Na]+	573.37649	244.0
[M-H]-	549.37999	236.2
[M+NH4]+	568.42109	246.1
[M+K]+	589.35043	240.9
[M+H-H2O]+	533.38453	226.0
[M+HCOO]-	595.38547	252.6
[M+CH3COO]-	609.40112	248.5
[M+Na-2H]-	571.36194	224.0
[M]+	550.38672	237.7
[M]-	550.38782	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.39455

240.1

[M+Na]+

573.37649

244.0

[M-H]-

549.37999

236.2

[M+NH4]+

568.42109

246.1

[M+K]+

589.35043

240.9

[M+H-H2O]+

533.38453

226.0

[M+HCOO]-

595.38547

252.6

[M+CH3COO]-

609.40112

248.5

[M+Na-2H]-

571.36194

224.0

[M]+

550.38672

237.7

[M]-

550.38782

237.7

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

85966-90-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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