PubChemLite - Ps(14:1(9z)/18:0) (C38H72NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12,34-35H,3-9,11,13-33,39H2,1-2H3,(H,42,43)(H,44,45)/b12-10-/t34-,35+/m1/s1

InChIKey

OBOGXXKYNAYJGT-SAZJYFLDSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]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]+	734.49668	273.9
[M+Na]+	756.47862	276.5
[M-H]-	732.48212	269.9
[M+NH4]+	751.52322	281.0
[M+K]+	772.45256	277.8
[M+H-H2O]+	716.48666	264.3
[M+HCOO]-	778.48760	268.6
[M+CH3COO]-	792.50325	283.7
[M+Na-2H]-	754.46407	253.6
[M]+	733.48885	270.8
[M]-	733.48995	270.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

734.49668

273.9

[M+Na]+

756.47862

276.5

[M-H]-

732.48212

269.9

[M+NH4]+

751.52322

281.0

[M+K]+

772.45256

277.8

[M+H-H2O]+

716.48666

264.3

[M+HCOO]-

778.48760

268.6

[M+CH3COO]-

792.50325

283.7

[M+Na-2H]-

754.46407

253.6

[M]+

733.48885

270.8

[M]-

733.48995

270.8

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

Ps(14:1(9z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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