Pe-nme(9d5/11d3) (C46H80NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C

InChI

InChI=1S/C46H80NO10P/c1-8-10-21-27-42-38(5)39(6)44(57-42)29-23-18-15-16-19-24-30-45(48)52-34-40(35-54-58(50,51)53-33-32-47-7)55-46(49)31-25-20-14-12-11-13-17-22-28-43-37(4)36(3)41(56-43)26-9-2/h40,47H,8-35H2,1-7H3,(H,50,51)/t40-/m1/s1

InChIKey

AOGSLEDJSYLNRF-RRHRGVEJSA-N

Compound name

[(2R)-1-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] 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]+	838.559276	289.5
[M+Na]+	860.541218	300.7
[M-H]-	836.544724	287.2
[M+NH4]+	855.585823	301.2
[M+K]+	876.515158	298.5
[M+H-H2O]+	820.549260	287.1
[M+HCOO]-	882.550201	303.8
[M+CH3COO]-	896.565851	308.4
[M+Na-2H]-	858.526666	269.0
[M]+	837.55145142	292.0
[M]-	837.55254858	292.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

838.559276

289.5

[M+Na]+

860.541218

300.7

[M-H]-

836.544724

287.2

[M+NH4]+

855.585823

301.2

[M+K]+

876.515158

298.5

[M+H-H2O]+

820.549260

287.1

[M+HCOO]-

882.550201

303.8

[M+CH3COO]-

896.565851

308.4

[M+Na-2H]-

858.526666

269.0

[M]+

837.55145142

292.0

[M]-

837.55254858

292.0

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

Pe-nme(9d5/11d3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe