PubChemLite - Ps(20:0/20:4(5z,8z,11z,14z)) (C46H82NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,42-43H,3-11,13,15-17,19,21-23,25,27-29,31,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b14-12-,20-18-,26-24-,32-30-/t42-,43+/m1/s1

InChIKey

UTFHWWAPLOSHBA-NNADGTLYSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]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]+	840.57488	292.9
[M+Na]+	862.55682	296.0
[M-H]-	838.56032	288.4
[M+NH4]+	857.60142	300.9
[M+K]+	878.53076	299.2
[M+H-H2O]+	822.56486	282.7
[M+HCOO]-	884.56580	287.1
[M+CH3COO]-	898.58145	301.0
[M+Na-2H]-	860.54227	271.2
[M]+	839.56705	290.4
[M]-	839.56815	290.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

840.57488

292.9

[M+Na]+

862.55682

296.0

[M-H]-

838.56032

288.4

[M+NH4]+

857.60142

300.9

[M+K]+

878.53076

299.2

[M+H-H2O]+

822.56486

282.7

[M+HCOO]-

884.56580

287.1

[M+CH3COO]-

898.58145

301.0

[M+Na-2H]-

860.54227

271.2

[M]+

839.56705

290.4

[M]-

839.56815

290.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe