Pe-nme2(9d3/11m5) (C46H80NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

VYOGKLMFNVDXRE-VQJSHJPSSA-N

Compound name

[(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-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]+	838.559276	289.7
[M+Na]+	860.541218	302.6
[M-H]-	836.544724	288.9
[M+NH4]+	855.585823	305.0
[M+K]+	876.515158	300.4
[M+H-H2O]+	820.549260	289.3
[M+HCOO]-	882.550201	303.3
[M+CH3COO]-	896.565851	309.5
[M+Na-2H]-	858.526666	270.8
[M]+	837.55145142	293.9
[M]-	837.55254858	293.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

838.559276

289.7

[M+Na]+

860.541218

302.6

[M-H]-

836.544724

288.9

[M+NH4]+

855.585823

305.0

[M+K]+

876.515158

300.4

[M+H-H2O]+

820.549260

289.3

[M+HCOO]-

882.550201

303.3

[M+CH3COO]-

896.565851

309.5

[M+Na-2H]-

858.526666

270.8

[M]+

837.55145142

293.9

[M]-

837.55254858

293.9

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

Pe-nme2(9d3/11m5)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe