Pe-nme(9d3/9d3) (C42H72NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H72NO10P/c1-8-22-37-32(3)34(5)39(52-37)24-18-14-10-12-16-20-26-41(44)48-30-36(31-50-54(46,47)49-29-28-43-7)51-42(45)27-21-17-13-11-15-19-25-40-35(6)33(4)38(53-40)23-9-2/h36,43H,8-31H2,1-7H3,(H,46,47)/t36-/m1/s1

InChIKey

BXICEQQCPXGICO-PSXMRANNSA-N

Compound name

[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 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]+	782.496676	276.7
[M+Na]+	804.478618	288.7
[M-H]-	780.482124	276.0
[M+NH4]+	799.523223	288.5
[M+K]+	820.452558	284.8
[M+H-H2O]+	764.486660	274.8
[M+HCOO]-	826.487601	292.7
[M+CH3COO]-	840.503251	298.1
[M+Na-2H]-	802.464066	257.9
[M]+	781.48885142	278.9
[M]-	781.48994858	278.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.496676

276.7

[M+Na]+

804.478618

288.7

[M-H]-

780.482124

276.0

[M+NH4]+

799.523223

288.5

[M+K]+

820.452558

284.8

[M+H-H2O]+

764.486660

274.8

[M+HCOO]-

826.487601

292.7

[M+CH3COO]-

840.503251

298.1

[M+Na-2H]-

802.464066

257.9

[M]+

781.48885142

278.9

[M]-

781.48994858

278.9

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

Pe-nme(9d3/9d3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe