PubChemLite - Pa(21:0/17:0) (C41H81O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C41H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H2,44,45,46)/t39-/m1/s1

InChIKey

UNSFJRRPWSPMGM-LDLOPFEMSA-N

Compound name

[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] henicosanoate

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]+	733.57418	281.4
[M+Na]+	755.55612	281.4
[M-H]-	731.55962	268.7
[M+NH4]+	750.60072	285.1
[M+K]+	771.53006	285.3
[M+H-H2O]+	715.56416	271.4
[M+HCOO]-	777.56510	281.1
[M+CH3COO]-	791.58075	283.9
[M+Na-2H]-	753.54157	258.9
[M]+	732.56635	280.0
[M]-	732.56745	280.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.57418

281.4

[M+Na]+

755.55612

281.4

[M-H]-

731.55962

268.7

[M+NH4]+

750.60072

285.1

[M+K]+

771.53006

285.3

[M+H-H2O]+

715.56416

271.4

[M+HCOO]-

777.56510

281.1

[M+CH3COO]-

791.58075

283.9

[M+Na-2H]-

753.54157

258.9

[M]+

732.56635

280.0

[M]-

732.56745

280.0

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

Pa(21:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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