PubChemLite - Pe(monome(9,5)/dime(11,5)) (C46H80NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C

InChI

InChI=1S/C46H80NO10P/c1-6-8-20-26-40-34-37(3)42(55-40)27-22-16-14-15-18-24-30-45(48)52-35-41(36-54-58(50,51)53-33-32-47)56-46(49)31-25-19-13-11-10-12-17-23-29-44-39(5)38(4)43(57-44)28-21-9-7-2/h34,41H,6-33,35-36,47H2,1-5H3,(H,50,51)/t41-/m1/s1

InChIKey

PTILQGRSQBJSHO-VQJSHJPSSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate

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]+	838.55928	283.0
[M+Na]+	860.54122	294.3
[M-H]-	836.54472	279.9
[M+NH4]+	855.58582	293.5
[M+K]+	876.51516	291.4
[M+H-H2O]+	820.54926	280.5
[M+HCOO]-	882.55020	296.7
[M+CH3COO]-	896.56585	306.7
[M+Na-2H]-	858.52667	262.9
[M]+	837.55145	284.7
[M]-	837.55255	284.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

838.55928

283.0

[M+Na]+

860.54122

294.3

[M-H]-

836.54472

279.9

[M+NH4]+

855.58582

293.5

[M+K]+

876.51516

291.4

[M+H-H2O]+

820.54926

280.5

[M+HCOO]-

882.55020

296.7

[M+CH3COO]-

896.56585

306.7

[M+Na-2H]-

858.52667

262.9

[M]+

837.55145

284.7

[M]-

837.55255

284.7

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

Pe(monome(9,5)/dime(11,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe