PubChemLite - Pc(18:1(17z)/18:1(17z)) (C44H85NO8P)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC=C)OC(=O)CCCCCCCCCCCCCCCC=C

InChI

InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-7,42H,1-2,8-41H2,3-5H3/p+1/t42-/m1/s1

InChIKey

XHXDCKBFBYLNPB-HUESYALOSA-O

Compound name

2-[[(2R)-2,3-di(octadec-17-enoyloxy)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]+	787.60854	290.4
[M+Na]+	809.59048	292.3
[M-H]-	785.59398	284.0
[M+NH4]+	804.63508	298.9
[M+K]+	825.56442	295.6
[M+H-H2O]+	769.59852	275.4
[M+HCOO]-	831.59946	295.4
[M+CH3COO]-	845.61511	292.6
[M+Na-2H]-	807.57593	269.0
[M]+	786.60071	289.0
[M]-	786.60181	289.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.60854

290.4

[M+Na]+

809.59048

292.3

[M-H]-

785.59398

284.0

[M+NH4]+

804.63508

298.9

[M+K]+

825.56442

295.6

[M+H-H2O]+

769.59852

275.4

[M+HCOO]-

831.59946

295.4

[M+CH3COO]-

845.61511

292.6

[M+Na-2H]-

807.57593

269.0

[M]+

786.60071

289.0

[M]-

786.60181

289.0

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

Pc(18:1(17z)/18:1(17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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