PubChemLite - Ps(monome(11,3)/monome(9,5)) (C44H74NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)COP(=O)(O)OCC(C(=O)O)N)C

InChI

InChI=1S/C44H74NO12P/c1-5-7-18-24-37-30-35(4)41(56-37)26-20-15-12-13-17-22-28-43(47)57-38(32-53-58(50,51)54-33-39(45)44(48)49)31-52-42(46)27-21-16-11-9-8-10-14-19-25-40-34(3)29-36(55-40)23-6-2/h29-30,38-39H,5-28,31-33,45H2,1-4H3,(H,48,49)(H,50,51)

InChIKey

PKNGWMMQKZUPHC-UHFFFAOYSA-N

Compound name

2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]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]+	840.50218	277.0
[M+Na]+	862.48412	288.2
[M-H]-	838.48762	278.3
[M+NH4]+	857.52872	289.8
[M+K]+	878.45806	284.6
[M+H-H2O]+	822.49216	275.0
[M+HCOO]-	884.49310	285.3
[M+CH3COO]-	898.50875	302.8
[M+Na-2H]-	860.46957	258.0
[M]+	839.49435	279.3
[M]-	839.49545	279.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

840.50218

277.0

[M+Na]+

862.48412

288.2

[M-H]-

838.48762

278.3

[M+NH4]+

857.52872

289.8

[M+K]+

878.45806

284.6

[M+H-H2O]+

822.49216

275.0

[M+HCOO]-

884.49310

285.3

[M+CH3COO]-

898.50875

302.8

[M+Na-2H]-

860.46957

258.0

[M]+

839.49435

279.3

[M]-

839.49545

279.3

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

Ps(monome(11,3)/monome(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe