PubChemLite - 144371-68-6 (C41H80NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,36,40H,3-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-18-,36-33-/t40-/m1/s1

InChIKey

XVYPOHCSLJZFED-QZEVRULJSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-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]+	730.57454	279.2
[M+Na]+	752.55648	281.7
[M-H]-	728.55998	267.4
[M+NH4]+	747.60108	281.2
[M+K]+	768.53042	283.4
[M+H-H2O]+	712.56452	268.2
[M+HCOO]-	774.56546	281.2
[M+CH3COO]-	788.58111	287.5
[M+Na-2H]-	750.54193	257.2
[M]+	729.56671	274.8
[M]-	729.56781	274.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.57454

279.2

[M+Na]+

752.55648

281.7

[M-H]-

728.55998

267.4

[M+NH4]+

747.60108

281.2

[M+K]+

768.53042

283.4

[M+H-H2O]+

712.56452

268.2

[M+HCOO]-

774.56546

281.2

[M+CH3COO]-

788.58111

287.5

[M+Na-2H]-

750.54193

257.2

[M]+

729.56671

274.8

[M]-

729.56781

274.8

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

144371-68-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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