PubChemLite - Pc(16:0/26:2(5z,9z)) (C50H97NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h28-29,35,37,48H,6-27,30-34,36,38-47H2,1-5H3/p+1/b29-28-,37-35-/t48-/m1/s1

InChIKey

ITFWNTFYLTWDNT-DDPSORSSSA-O

Compound name

2-[[(2R)-2-[(5Z,9Z)-hexacosa-5,9-dienoyl]oxy-3-hexadecanoyloxypropoxy]-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]+	871.70248	310.0
[M+Na]+	893.68442	310.9
[M-H]-	869.68792	301.6
[M+NH4]+	888.72902	318.4
[M+K]+	909.65836	316.5
[M+H-H2O]+	853.69246	294.4
[M+HCOO]-	915.69340	312.9
[M+CH3COO]-	929.70905	306.9
[M+Na-2H]-	891.66987	286.2
[M]+	870.69465	308.9
[M]-	870.69575	308.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

871.70248

310.0

[M+Na]+

893.68442

310.9

[M-H]-

869.68792

301.6

[M+NH4]+

888.72902

318.4

[M+K]+

909.65836

316.5

[M+H-H2O]+

853.69246

294.4

[M+HCOO]-

915.69340

312.9

[M+CH3COO]-

929.70905

306.9

[M+Na-2H]-

891.66987

286.2

[M]+

870.69465

308.9

[M]-

870.69575

308.9

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

Pc(16:0/26:2(5z,9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe