PubChemLite - Ps(20:4(5z,8z,11z,14z)/15:0) (C41H72NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H72NO10P/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/h11,13,17-18,20-21,24,26,37-38H,3-10,12,14-16,19,22-23,25,27-36,42H2,1-2H3,(H,45,46)(H,47,48)/b13-11-,18-17-,21-20-,26-24-/t37-,38+/m1/s1

InChIKey

HOODNXJDZBOENE-NLNWHARYSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	770.49668	277.5
[M+Na]+	792.47862	281.4
[M-H]-	768.48212	274.8
[M+NH4]+	787.52322	285.5
[M+K]+	808.45256	282.5
[M+H-H2O]+	752.48666	267.7
[M+HCOO]-	814.48760	273.5
[M+CH3COO]-	828.50325	288.0
[M+Na-2H]-	790.46407	257.6
[M]+	769.48885	274.2
[M]-	769.48995	274.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

770.49668

277.5

[M+Na]+

792.47862

281.4

[M-H]-

768.48212

274.8

[M+NH4]+

787.52322

285.5

[M+K]+

808.45256

282.5

[M+H-H2O]+

752.48666

267.7

[M+HCOO]-

814.48760

273.5

[M+CH3COO]-

828.50325

288.0

[M+Na-2H]-

790.46407

257.6

[M]+

769.48885

274.2

[M]-

769.48995

274.2

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

Ps(20:4(5z,8z,11z,14z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe