PubChemLite - 1-hexadecanoyl-2-(9z,11z,13z,15z-octadecatetraenoyl)-sn-glycero-3-phosphocholine (C42H77NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC

InChI

InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,12,14,16,18,20-21,40H,6-7,9,11,13,15,17,19,22-39H2,1-5H3/p+1/b10-8+,14-12+,18-16+,21-20+/t40-/m1/s1

InChIKey

HYSYCEDTDHZXNR-NXZBAQLDSA-O

Compound name

2-[[(2R)-3-hexadecanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]-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]+	755.54598	280.9
[M+Na]+	777.52792	284.5
[M-H]-	753.53142	277.1
[M+NH4]+	772.57252	290.1
[M+K]+	793.50186	285.8
[M+H-H2O]+	737.53596	266.2
[M+HCOO]-	799.53690	288.5
[M+CH3COO]-	813.55255	283.3
[M+Na-2H]-	775.51337	261.2
[M]+	754.53815	278.7
[M]-	754.53925	278.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.54598

280.9

[M+Na]+

777.52792

284.5

[M-H]-

753.53142

277.1

[M+NH4]+

772.57252

290.1

[M+K]+

793.50186

285.8

[M+H-H2O]+

737.53596

266.2

[M+HCOO]-

799.53690

288.5

[M+CH3COO]-

813.55255

283.3

[M+Na-2H]-

775.51337

261.2

[M]+

754.53815

278.7

[M]-

754.53925

278.7

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

1-hexadecanoyl-2-(9z,11z,13z,15z-octadecatetraenoyl)-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe