PubChemLite - Ps(22:4(7z,10z,13z,16z)/17:2(9z,12z)) (C45H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\CCCC

InChI

InChI=1S/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,41-42H,3-9,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/b12-10-,13-11-,18-16-,19-17-,22-21-,26-25-/t41-,42+/m1/s1

InChIKey

BRSIOWAFYFTOBM-WMVDSFBSSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]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]+	822.52798	286.3
[M+Na]+	844.50992	290.7
[M-H]-	820.51342	283.8
[M+NH4]+	839.55452	294.9
[M+K]+	860.48386	292.6
[M+H-H2O]+	804.51796	276.3
[M+HCOO]-	866.51890	282.5
[M+CH3COO]-	880.53455	296.2
[M+Na-2H]-	842.49537	265.9
[M]+	821.52015	283.2
[M]-	821.52125	283.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

822.52798

286.3

[M+Na]+

844.50992

290.7

[M-H]-

820.51342

283.8

[M+NH4]+

839.55452

294.9

[M+K]+

860.48386

292.6

[M+H-H2O]+

804.51796

276.3

[M+HCOO]-

866.51890

282.5

[M+CH3COO]-

880.53455

296.2

[M+Na-2H]-

842.49537

265.9

[M]+

821.52015

283.2

[M]-

821.52125

283.2

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

Ps(22:4(7z,10z,13z,16z)/17:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe