PubChemLite - 1-(2-methoxy-heneicosanyl)-sn-glycero-3-phosphoserine (C28H58NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(COC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O)OC

InChI

InChI=1S/C28H58NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(35-2)23-36-21-25(30)22-37-39(33,34)38-24-27(29)28(31)32/h25-27,30H,3-24,29H2,1-2H3,(H,31,32)(H,33,34)/t25-,26?,27+/m1/s1

InChIKey

PREPKQNGWBKKSI-HXMJJLHYSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-(2-methoxyhenicosoxy)propoxy]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]+	584.39223	241.9
[M+Na]+	606.37417	243.3
[M-H]-	582.37767	236.6
[M+NH4]+	601.41877	243.4
[M+K]+	622.34811	241.5
[M+H-H2O]+	566.38221	231.2
[M+HCOO]-	628.38315	238.8
[M+CH3COO]-	642.39880	255.8
[M+Na-2H]-	604.35962	223.2
[M]+	583.38440	236.2
[M]-	583.38550	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.39223

241.9

[M+Na]+

606.37417

243.3

[M-H]-

582.37767

236.6

[M+NH4]+

601.41877

243.4

[M+K]+

622.34811

241.5

[M+H-H2O]+

566.38221

231.2

[M+HCOO]-

628.38315

238.8

[M+CH3COO]-

642.39880

255.8

[M+Na-2H]-

604.35962

223.2

[M]+

583.38440

236.2

[M]-

583.38550

236.2

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

1-(2-methoxy-heneicosanyl)-sn-glycero-3-phosphoserine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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