PubChemLite - Ps(20:1(11z)/22:0) (C48H92NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C48H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,44-45H,3-17,19,21-43,49H2,1-2H3,(H,52,53)(H,54,55)/b20-18-/t44-,45+/m1/s1

InChIKey

BZUSIGPPVNJFQX-DPSJWEQOSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

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]+	874.65318	305.2
[M+Na]+	896.63512	306.0
[M-H]-	872.63862	297.4
[M+NH4]+	891.67972	312.1
[M+K]+	912.60906	311.5
[M+H-H2O]+	856.64316	294.6
[M+HCOO]-	918.64410	295.9
[M+CH3COO]-	932.65975	309.2
[M+Na-2H]-	894.62057	281.1
[M]+	873.64535	303.6
[M]-	873.64645	303.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

874.65318

305.2

[M+Na]+

896.63512

306.0

[M-H]-

872.63862

297.4

[M+NH4]+

891.67972

312.1

[M+K]+

912.60906

311.5

[M+H-H2O]+

856.64316

294.6

[M+HCOO]-

918.64410

295.9

[M+CH3COO]-

932.65975

309.2

[M+Na-2H]-

894.62057

281.1

[M]+

873.64535

303.6

[M]-

873.64645

303.6

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

Ps(20:1(11z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe