PubChemLite - Ps(20:1(11z)/15:0) (C41H78NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,37-38H,3-16,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/b18-17-/t37-,38+/m1/s1

InChIKey

KNSQIOORSMFILM-CHMOTEOASA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]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]+	776.54358	283.5
[M+Na]+	798.52552	285.6
[M-H]-	774.52902	278.4
[M+NH4]+	793.57012	290.5
[M+K]+	814.49946	288.1
[M+H-H2O]+	758.53356	273.6
[M+HCOO]-	820.53450	277.0
[M+CH3COO]-	834.55015	291.5
[M+Na-2H]-	796.51097	262.1
[M]+	775.53575	280.8
[M]-	775.53685	280.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

776.54358

283.5

[M+Na]+

798.52552

285.6

[M-H]-

774.52902

278.4

[M+NH4]+

793.57012

290.5

[M+K]+

814.49946

288.1

[M+H-H2O]+

758.53356

273.6

[M+HCOO]-

820.53450

277.0

[M+CH3COO]-

834.55015

291.5

[M+Na-2H]-

796.51097

262.1

[M]+

775.53575

280.8

[M]-

775.53685

280.8

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)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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