PubChemLite - Ps(20:3(8z,11z,14z)/15:0) (C41H74NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,37-38H,3-10,12,14-16,19,22-36,42H2,1-2H3,(H,45,46)(H,47,48)/b13-11-,18-17-,21-20-/t37-,38+/m1/s1

InChIKey

HVTJPAVBQVQODQ-MSCKPROOSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-pentadecanoyloxypropoxy]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]+	772.51228	279.4
[M+Na]+	794.49422	282.7
[M-H]-	770.49772	275.9
[M+NH4]+	789.53882	287.1
[M+K]+	810.46816	284.3
[M+H-H2O]+	754.50226	269.6
[M+HCOO]-	816.50320	274.6
[M+CH3COO]-	830.51885	289.2
[M+Na-2H]-	792.47967	259.0
[M]+	771.50445	276.3
[M]-	771.50555	276.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

772.51228

279.4

[M+Na]+

794.49422

282.7

[M-H]-

770.49772

275.9

[M+NH4]+

789.53882

287.1

[M+K]+

810.46816

284.3

[M+H-H2O]+

754.50226

269.6

[M+HCOO]-

816.50320

274.6

[M+CH3COO]-

830.51885

289.2

[M+Na-2H]-

792.47967

259.0

[M]+

771.50445

276.3

[M]-

771.50555

276.3

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

Ps(20:3(8z,11z,14z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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