PubChemLite - Pc(o-19:0/22:0) (C49H101NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C49H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/p+1/t48-/m1/s1

InChIKey

MXCLZHQVHKZRSM-QSCHNALKSA-O

Compound name

2-[[(2R)-2-docosanoyloxy-3-nonadecoxypropoxy]-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]+	847.73885	312.3
[M+Na]+	869.72079	311.5
[M-H]-	845.72429	299.6
[M+NH4]+	864.76539	317.4
[M+K]+	885.69473	317.7
[M+H-H2O]+	829.72883	295.8
[M+HCOO]-	891.72977	315.7
[M+CH3COO]-	905.74542	306.7
[M+Na-2H]-	867.70624	286.9
[M]+	846.73102	310.7
[M]-	846.73212	310.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.73885

312.3

[M+Na]+

869.72079

311.5

[M-H]-

845.72429

299.6

[M+NH4]+

864.76539

317.4

[M+K]+

885.69473

317.7

[M+H-H2O]+

829.72883

295.8

[M+HCOO]-

891.72977

315.7

[M+CH3COO]-

905.74542

306.7

[M+Na-2H]-

867.70624

286.9

[M]+

846.73102

310.7

[M]-

846.73212

310.7

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

Pc(o-19:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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