PubChemLite - 1-heptadecanoyl-2-(9z-tetradecenoyl)-sn-glycero-3-phosphocholine (C39H77NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h13,15,37H,6-12,14,16-36H2,1-5H3/p+1/b15-13-/t37-/m1/s1

InChIKey

PLMJQEBGYPYWCL-IEHWZJNJSA-O

Compound name

2-[[(2R)-3-heptadecanoyloxy-2-[(Z)-tetradec-9-enoyl]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]+	719.54598	277.4
[M+Na]+	741.52792	279.7
[M-H]-	717.53142	272.3
[M+NH4]+	736.57252	285.7
[M+K]+	757.50186	281.2
[M+H-H2O]+	701.53596	262.8
[M+HCOO]-	763.53690	283.7
[M+CH3COO]-	777.55255	279.6
[M+Na-2H]-	739.51337	257.4
[M]+	718.53815	275.5
[M]-	718.53925	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.54598

277.4

[M+Na]+

741.52792

279.7

[M-H]-

717.53142

272.3

[M+NH4]+

736.57252

285.7

[M+K]+

757.50186

281.2

[M+H-H2O]+

701.53596

262.8

[M+HCOO]-

763.53690

283.7

[M+CH3COO]-

777.55255

279.6

[M+Na-2H]-

739.51337

257.4

[M]+

718.53815

275.5

[M]-

718.53925

275.5

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

1-heptadecanoyl-2-(9z-tetradecenoyl)-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe