PubChemLite - Pe-nme2(14:1(9z)/16:1(9z)) (C37H70NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C37H70NO8P/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3)4)33-43-36(39)29-27-25-23-21-19-16-14-12-10-8-6-2/h12,14-15,17,35H,5-11,13,16,18-34H2,1-4H3,(H,41,42)/b14-12-,17-15-

InChIKey

HOQKBVVJMOLXFT-NERFDCTISA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate

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]+	688.49118	273.7
[M+Na]+	710.47312	279.2
[M-H]-	686.47662	268.9
[M+NH4]+	705.51772	283.4
[M+K]+	726.44706	279.9
[M+H-H2O]+	670.48116	266.2
[M+HCOO]-	732.48210	275.5
[M+CH3COO]-	746.49775	280.9
[M+Na-2H]-	708.45857	255.2
[M]+	687.48335	272.2
[M]-	687.48445	272.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

688.49118

273.7

[M+Na]+

710.47312

279.2

[M-H]-

686.47662

268.9

[M+NH4]+

705.51772

283.4

[M+K]+

726.44706

279.9

[M+H-H2O]+

670.48116

266.2

[M+HCOO]-

732.48210

275.5

[M+CH3COO]-

746.49775

280.9

[M+Na-2H]-

708.45857

255.2

[M]+

687.48335

272.2

[M]-

687.48445

272.2

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

Pe-nme2(14:1(9z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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