PubChemLite - Pc(20:1(11z)/22:1(11z)) (C50H97NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h21,23-25,48H,6-20,22,26-47H2,1-5H3/p+1/b23-21-,25-24-/t48-/m1/s1

InChIKey

NVUOHLATRNFBQB-BZTWOHMWSA-O

Compound name

2-[[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-icos-11-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]+	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(20:1(11z)/22:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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