PubChemLite - Ps(14:0/20:4(5z,8z,11z,14z)) (C40H70NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=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\CCCCC

InChI

InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,36-37H,3-10,12,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,17-16-,20-19-,26-24-/t36-,37+/m1/s1

InChIKey

WVTMWTSFRLILBN-BRIYTLMISA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]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]+	756.48103	274.3
[M+Na]+	778.46297	278.4
[M-H]-	754.46647	272.0
[M+NH4]+	773.50757	282.4
[M+K]+	794.43691	279.1
[M+H-H2O]+	738.47101	264.7
[M+HCOO]-	800.47195	270.8
[M+CH3COO]-	814.48760	285.4
[M+Na-2H]-	776.44842	254.8
[M]+	755.47320	270.9
[M]-	755.47430	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

756.48103

274.3

[M+Na]+

778.46297

278.4

[M-H]-

754.46647

272.0

[M+NH4]+

773.50757

282.4

[M+K]+

794.43691

279.1

[M+H-H2O]+

738.47101

264.7

[M+HCOO]-

800.47195

270.8

[M+CH3COO]-

814.48760

285.4

[M+Na-2H]-

776.44842

254.8

[M]+

755.47320

270.9

[M]-

755.47430

270.9

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

Ps(14:0/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe