PubChemLite - Ps(20:5(5z,8z,11z,14z,17z)/20:4(5z,8z,11z,14z)) (C46H72NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCC/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/C46H72NO10P/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/h5,7,11-14,17-20,23-26,29-32,42-43H,3-4,6,8-10,15-16,21-22,27-28,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t42-,43+/m1/s1

InChIKey

ANWGRFDKOAZKPT-JMJRDLAHSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-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]+	830.49668	284.6
[M+Na]+	852.47862	290.7
[M-H]-	828.48212	284.2
[M+NH4]+	847.52322	294.3
[M+K]+	868.45256	291.5
[M+H-H2O]+	812.48666	274.7
[M+HCOO]-	874.48760	283.0
[M+CH3COO]-	888.50325	295.4
[M+Na-2H]-	850.46407	265.3
[M]+	829.48885	281.1
[M]-	829.48995	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

830.49668

284.6

[M+Na]+

852.47862

290.7

[M-H]-

828.48212

284.2

[M+NH4]+

847.52322

294.3

[M+K]+

868.45256

291.5

[M+H-H2O]+

812.48666

274.7

[M+HCOO]-

874.48760

283.0

[M+CH3COO]-

888.50325

295.4

[M+Na-2H]-

850.46407

265.3

[M]+

829.48885

281.1

[M]-

829.48995

281.1

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe