PubChemLite - Ps(22:2(13z,16z)/12:0) (C40H74NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,36-37H,3-10,12,14,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,16-15-/t36-,37+/m1/s1

InChIKey

NOXPDQGPUMVENL-KXVCYRQLSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-dodecanoyloxypropoxy]-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]+	760.51228	278.3
[M+Na]+	782.49422	281.1
[M-H]-	758.49772	274.3
[M+NH4]+	777.53882	285.6
[M+K]+	798.46816	282.7
[M+H-H2O]+	742.50226	268.4
[M+HCOO]-	804.50320	273.0
[M+CH3COO]-	818.51885	287.7
[M+Na-2H]-	780.47967	257.7
[M]+	759.50445	275.2
[M]-	759.50555	275.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

760.51228

278.3

[M+Na]+

782.49422

281.1

[M-H]-

758.49772

274.3

[M+NH4]+

777.53882

285.6

[M+K]+

798.46816

282.7

[M+H-H2O]+

742.50226

268.4

[M+HCOO]-

804.50320

273.0

[M+CH3COO]-

818.51885

287.7

[M+Na-2H]-

780.47967

257.7

[M]+

759.50445

275.2

[M]-

759.50555

275.2

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

Ps(22:2(13z,16z)/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe