PubChemLite - Ps(18:4(6z,9z,12z,15z)/16:0) (C40H70NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,36-37H,3-4,6,8-10,12,14-16,19-20,22,24-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,18-17-,23-21-/t36-,37+/m1/s1

InChIKey

YZOOMSNXEBTBOC-XZIHVUSRSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-hexadecanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]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]+	756.48103	274.3
[M+Na]+	778.46297	278.4
[M-H]-	754.46647	272.0
[M+NH4]+	773.50757	282.4
[M+K]+	794.43691	279.1
[M+H-H2O]+	738.47101	264.7
[M+HCOO]-	800.47195	270.8
[M+CH3COO]-	814.48760	285.4
[M+Na-2H]-	776.44842	254.8
[M]+	755.47320	270.9
[M]-	755.47430	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

756.48103

274.3

[M+Na]+

778.46297

278.4

[M-H]-

754.46647

272.0

[M+NH4]+

773.50757

282.4

[M+K]+

794.43691

279.1

[M+H-H2O]+

738.47101

264.7

[M+HCOO]-

800.47195

270.8

[M+CH3COO]-

814.48760

285.4

[M+Na-2H]-

776.44842

254.8

[M]+

755.47320

270.9

[M]-

755.47430

270.9

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

Ps(18:4(6z,9z,12z,15z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe