PubChemLite - Ps(22:2(13z,16z)/20:5(5z,8z,11z,14z,17z)) (C48H80NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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\C/C=C\CC

InChI

InChI=1S/C48H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,32,34,44-45H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t44-,45+/m1/s1

InChIKey

MZJNUBJITJCUAE-UQFMLRITSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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]+	862.55928	293.6
[M+Na]+	884.54122	298.2
[M-H]-	860.54472	290.8
[M+NH4]+	879.58582	302.6
[M+K]+	900.51516	300.8
[M+H-H2O]+	844.54926	283.4
[M+HCOO]-	906.55020	289.5
[M+CH3COO]-	920.56585	302.8
[M+Na-2H]-	882.52667	272.6
[M]+	861.55145	290.9
[M]-	861.55255	290.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

862.55928

293.6

[M+Na]+

884.54122

298.2

[M-H]-

860.54472

290.8

[M+NH4]+

879.58582

302.6

[M+K]+

900.51516

300.8

[M+H-H2O]+

844.54926

283.4

[M+HCOO]-

906.55020

289.5

[M+CH3COO]-

920.56585

302.8

[M+Na-2H]-

882.52667

272.6

[M]+

861.55145

290.9

[M]-

861.55255

290.9

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

Ps(22:2(13z,16z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe