Pe-nme2(11d3/9d3) (C45H78NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H78NO10P/c1-9-25-40-35(3)37(5)42(55-40)27-21-17-13-11-12-14-19-23-29-44(47)51-33-39(34-53-57(49,50)52-32-31-46(7)8)54-45(48)30-24-20-16-15-18-22-28-43-38(6)36(4)41(56-43)26-10-2/h39H,9-34H2,1-8H3,(H,49,50)/t39-/m1/s1

InChIKey

XAFNTWGPDAGPRR-LDLOPFEMSA-N

Compound name

[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]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]+	824.543576	287.8
[M+Na]+	846.525518	300.8
[M-H]-	822.529024	287.9
[M+NH4]+	841.570123	303.4
[M+K]+	862.499458	298.6
[M+H-H2O]+	806.533560	287.4
[M+HCOO]-	868.534501	301.9
[M+CH3COO]-	882.550151	308.3
[M+Na-2H]-	844.510966	269.2
[M]+	823.53575142	291.9
[M]-	823.53684858	291.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.543576

287.8

[M+Na]+

846.525518

300.8

[M-H]-

822.529024

287.9

[M+NH4]+

841.570123

303.4

[M+K]+

862.499458

298.6

[M+H-H2O]+

806.533560

287.4

[M+HCOO]-

868.534501

301.9

[M+CH3COO]-

882.550151

308.3

[M+Na-2H]-

844.510966

269.2

[M]+

823.53575142

291.9

[M]-

823.53684858

291.9

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

Pe-nme2(11d3/9d3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe