PubChemLite - Ps(15:0/18:1(9z)) (C39H74NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35-36H,3-16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/b18-17-/t35-,36+/m1/s1

InChIKey

KVBAVKWITJZQEG-ZKMUQLHUSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-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]+	748.51228	277.2
[M+Na]+	770.49422	279.5
[M-H]-	746.49772	272.7
[M+NH4]+	765.53882	284.2
[M+K]+	786.46816	281.3
[M+H-H2O]+	730.50226	267.4
[M+HCOO]-	792.50320	271.4
[M+CH3COO]-	806.51885	286.3
[M+Na-2H]-	768.47967	256.5
[M]+	747.50445	274.2
[M]-	747.50555	274.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.51228

277.2

[M+Na]+

770.49422

279.5

[M-H]-

746.49772

272.7

[M+NH4]+

765.53882

284.2

[M+K]+

786.46816

281.3

[M+H-H2O]+

730.50226

267.4

[M+HCOO]-

792.50320

271.4

[M+CH3COO]-

806.51885

286.3

[M+Na-2H]-

768.47967

256.5

[M]+

747.50445

274.2

[M]-

747.50555

274.2

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

Ps(15:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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