PubChemLite - Pe(dime(9,3)/dime(9,5)) (C43H74NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H74NO10P/c1-7-9-18-24-39-35(5)36(6)41(54-39)26-20-15-11-13-17-22-28-43(46)52-37(32-51-55(47,48)50-30-29-44)31-49-42(45)27-21-16-12-10-14-19-25-40-34(4)33(3)38(53-40)23-8-2/h37H,7-32,44H2,1-6H3,(H,47,48)/t37-/m1/s1

InChIKey

VCEAAWSDLGGTJV-DIPNUNPCSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-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]+	796.51228	274.9
[M+Na]+	818.49422	286.5
[M-H]-	794.49772	273.3
[M+NH4]+	813.53882	285.6
[M+K]+	834.46816	282.8
[M+H-H2O]+	778.50226	272.4
[M+HCOO]-	840.50320	289.8
[M+CH3COO]-	854.51885	300.4
[M+Na-2H]-	816.47967	255.8
[M]+	795.50445	276.2
[M]-	795.50555	276.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.51228

274.9

[M+Na]+

818.49422

286.5

[M-H]-

794.49772

273.3

[M+NH4]+

813.53882

285.6

[M+K]+

834.46816

282.8

[M+H-H2O]+

778.50226

272.4

[M+HCOO]-

840.50320

289.8

[M+CH3COO]-

854.51885

300.4

[M+Na-2H]-

816.47967

255.8

[M]+

795.50445

276.2

[M]-

795.50555

276.2

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

Pe(dime(9,3)/dime(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe