PubChemLite - Phospholipid-ddi (C33H58N5O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(O)OC[C@@H]1CC[C@@H](O1)N2C=NC3=C2N=CNC3=O)OCC

InChI

InChI=1S/C33H58N5O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(39)34-22-28(43-4-2)24-45-47(41,42)44-23-27-20-21-30(46-27)38-26-37-31-32(38)35-25-36-33(31)40/h25-28,30H,3-24H2,1-2H3,(H,34,39)(H,41,42)(H,35,36,40)/t27-,28?,30+/m0/s1

InChIKey

OKBJNWMJDNTVAV-MQDSBKNASA-N

Compound name

[2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

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]+	684.40958	265.5
[M+Na]+	706.39152	260.7
[M-H]-	682.39502	262.4
[M+NH4]+	701.43612	260.3
[M+K]+	722.36546	259.0
[M+H-H2O]+	666.39956	251.7
[M+HCOO]-	728.40050	277.7
[M+CH3COO]-	742.41615	272.0
[M+Na-2H]-	704.37697	257.1
[M]+	683.40175	275.9
[M]-	683.40285	275.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.40958

265.5

[M+Na]+

706.39152

260.7

[M-H]-

682.39502

262.4

[M+NH4]+

701.43612

260.3

[M+K]+

722.36546

259.0

[M+H-H2O]+

666.39956

251.7

[M+HCOO]-

728.40050

277.7

[M+CH3COO]-

742.41615

272.0

[M+Na-2H]-

704.37697

257.1

[M]+

683.40175

275.9

[M]-

683.40285

275.9

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

Phospholipid-ddi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe