PubChemLite - Pe(dime(9,5)/monome(9,5)) (C44H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCCN)C

InChI

InChI=1S/C44H76NO10P/c1-6-8-18-24-38-32-35(3)40(53-38)25-20-14-10-13-17-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-16-12-11-15-21-27-42-37(5)36(4)41(55-42)26-19-9-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/t39-/m1/s1

InChIKey

VSNRXIDJMRRTIP-LDLOPFEMSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate

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]+	810.52798	276.7
[M+Na]+	832.50992	288.4
[M-H]-	808.51342	274.3
[M+NH4]+	827.55452	287.3
[M+K]+	848.48386	284.6
[M+H-H2O]+	792.51796	274.4
[M+HCOO]-	854.51890	291.2
[M+CH3COO]-	868.53455	301.6
[M+Na-2H]-	830.49537	257.3
[M]+	809.52015	278.2
[M]-	809.52125	278.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

810.52798

276.7

[M+Na]+

832.50992

288.4

[M-H]-

808.51342

274.3

[M+NH4]+

827.55452

287.3

[M+K]+

848.48386

284.6

[M+H-H2O]+

792.51796

274.4

[M+HCOO]-

854.51890

291.2

[M+CH3COO]-

868.53455

301.6

[M+Na-2H]-

830.49537

257.3

[M]+

809.52015

278.2

[M]-

809.52125

278.2

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

Pe(dime(9,5)/monome(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe