Pe(dime(11,3)/dime(9,3)) (C43H74NO10P)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C

InChI

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

InChIKey

IKURMHUPQRXPBN-DIPNUNPCSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] 11-(3,4-dimethyl-5-propylfuran-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]+	796.512276	274.9
[M+Na]+	818.494218	286.5
[M-H]-	794.497724	273.3
[M+NH4]+	813.538823	285.6
[M+K]+	834.468158	282.8
[M+H-H2O]+	778.502260	272.4
[M+HCOO]-	840.503201	289.8
[M+CH3COO]-	854.518851	300.4
[M+Na-2H]-	816.479666	255.8
[M]+	795.50445142	276.2
[M]-	795.50554858	276.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.512276

274.9

[M+Na]+

818.494218

286.5

[M-H]-

794.497724

273.3

[M+NH4]+

813.538823

285.6

[M+K]+

834.468158

282.8

[M+H-H2O]+

778.502260

272.4

[M+HCOO]-

840.503201

289.8

[M+CH3COO]-

854.518851

300.4

[M+Na-2H]-

816.479666

255.8

[M]+

795.50445142

276.2

[M]-

795.50554858

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(11,3)/dime(9,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe