PubChemLite - Ps(o-20:0/14:0) (C40H80NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C40H80NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h37-38H,3-36,41H2,1-2H3,(H,43,44)(H,45,46)/t37-,38+/m1/s1

InChIKey

FQGGGDDJZMNTTN-AMAPPZPBSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-icosoxy-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]+	750.56435	281.4
[M+Na]+	772.54629	282.4
[M-H]-	748.54979	272.8
[M+NH4]+	767.59089	285.4
[M+K]+	788.52023	285.1
[M+H-H2O]+	732.55433	270.7
[M+HCOO]-	794.55527	276.1
[M+CH3COO]-	808.57092	288.9
[M+Na-2H]-	770.53174	259.0
[M]+	749.55652	277.8
[M]-	749.55762	277.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

750.56435

281.4

[M+Na]+

772.54629

282.4

[M-H]-

748.54979

272.8

[M+NH4]+

767.59089

285.4

[M+K]+

788.52023

285.1

[M+H-H2O]+

732.55433

270.7

[M+HCOO]-

794.55527

276.1

[M+CH3COO]-

808.57092

288.9

[M+Na-2H]-

770.53174

259.0

[M]+

749.55652

277.8

[M]-

749.55762

277.8

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

Ps(o-20:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe