PubChemLite - Ps(20:5(5z,8z,11z,14z,17z)/20:5(5z,8z,11z,14z,17z)) (C46H70NO10P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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/C46H70NO10P/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/h5-8,11-14,17-20,23-26,29-32,42-43H,3-4,9-10,15-16,21-22,27-28,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t42-,43+/m1/s1

InChIKey

PHEUTLICINKDEC-JQNWBSEYSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy]-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]+	828.48103	283.2
[M+Na]+	850.46297	289.9
[M-H]-	826.46647	283.7
[M+NH4]+	845.50757	293.2
[M+K]+	866.43691	290.3
[M+H-H2O]+	810.47101	273.4
[M+HCOO]-	872.47195	282.5
[M+CH3COO]-	886.48760	294.3
[M+Na-2H]-	848.44842	264.4
[M]+	827.47320	279.5
[M]-	827.47430	279.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

828.48103

283.2

[M+Na]+

850.46297

289.9

[M-H]-

826.46647

283.7

[M+NH4]+

845.50757

293.2

[M+K]+

866.43691

290.3

[M+H-H2O]+

810.47101

273.4

[M+HCOO]-

872.47195

282.5

[M+CH3COO]-

886.48760

294.3

[M+Na-2H]-

848.44842

264.4

[M]+

827.47320

279.5

[M]-

827.47430

279.5

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

Ps(20:5(5z,8z,11z,14z,17z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe