PubChemLite - Ps(18:3(9z,12z,15z)/14:0) (C38H68NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35H,3-4,6,8-10,12,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,13-11-,17-16-/t34-,35+/m1/s1

InChIKey

AFHWQMHDUBIRGJ-LDEMPGCNSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropoxy]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]+	730.46535	269.8
[M+Na]+	752.44729	273.6
[M-H]-	728.45079	267.5
[M+NH4]+	747.49189	277.6
[M+K]+	768.42123	274.0
[M+H-H2O]+	712.45533	260.3
[M+HCOO]-	774.45627	266.2
[M+CH3COO]-	788.47192	281.3
[M+Na-2H]-	750.43274	250.6
[M]+	729.45752	266.3
[M]-	729.45862	266.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.46535

269.8

[M+Na]+

752.44729

273.6

[M-H]-

728.45079

267.5

[M+NH4]+

747.49189

277.6

[M+K]+

768.42123

274.0

[M+H-H2O]+

712.45533

260.3

[M+HCOO]-

774.45627

266.2

[M+CH3COO]-

788.47192

281.3

[M+Na-2H]-

750.43274

250.6

[M]+

729.45752

266.3

[M]-

729.45862

266.3

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

Ps(18:3(9z,12z,15z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe