PubChemLite - Ps(22:6(4z,7z,10z,13z,16z,19z)/14:0) (C42H70NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,27,29,38-39H,3-4,6,8-10,12,14-15,18,21,23,25-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,17-16-,20-19-,24-22-,29-27-/t38-,39+/m1/s1

InChIKey

DABYYQOIKAUMAY-XUDFWVPRSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]-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]+	780.48103	277.1
[M+Na]+	802.46297	282.0
[M-H]-	778.46647	275.7
[M+NH4]+	797.50757	285.7
[M+K]+	818.43691	282.6
[M+H-H2O]+	762.47101	267.3
[M+HCOO]-	824.47195	274.4
[M+CH3COO]-	838.48760	288.3
[M+Na-2H]-	800.44842	257.8
[M]+	779.47320	273.5
[M]-	779.47430	273.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

780.48103

277.1

[M+Na]+

802.46297

282.0

[M-H]-

778.46647

275.7

[M+NH4]+

797.50757

285.7

[M+K]+

818.43691

282.6

[M+H-H2O]+

762.47101

267.3

[M+HCOO]-

824.47195

274.4

[M+CH3COO]-

838.48760

288.3

[M+Na-2H]-

800.44842

257.8

[M]+

779.47320

273.5

[M]-

779.47430

273.5

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

Ps(22:6(4z,7z,10z,13z,16z,19z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe