PubChemLite - Ps(o-20:0/20:2(11z,14z)) (C46H88NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C46H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,43-44H,3-11,13,15-17,19,21-42,47H2,1-2H3,(H,49,50)(H,51,52)/b14-12-,20-18-/t43-,44+/m1/s1

InChIKey

PWVUGXXQAYIAQE-MJPIINLISA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropoxy]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]+	830.62698	295.6
[M+Na]+	852.60892	296.8
[M-H]-	828.61242	286.4
[M+NH4]+	847.65352	300.2
[M+K]+	868.58286	301.0
[M+H-H2O]+	812.61696	284.5
[M+HCOO]-	874.61790	289.7
[M+CH3COO]-	888.63355	302.2
[M+Na-2H]-	850.59437	272.0
[M]+	829.61915	292.4
[M]-	829.62025	292.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

830.62698

295.6

[M+Na]+

852.60892

296.8

[M-H]-

828.61242

286.4

[M+NH4]+

847.65352

300.2

[M+K]+

868.58286

301.0

[M+H-H2O]+

812.61696

284.5

[M+HCOO]-

874.61790

289.7

[M+CH3COO]-

888.63355

302.2

[M+Na-2H]-

850.59437

272.0

[M]+

829.61915

292.4

[M]-

829.62025

292.4

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

Ps(o-20:0/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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