PubChemLite - 140219-78-9 (C39H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1

InChIKey

YSFFAUPDXKTJMR-DIPNUNPCSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate

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]+	720.55378	277.7
[M+Na]+	742.53572	280.0
[M-H]-	718.53922	268.0
[M+NH4]+	737.58032	281.8
[M+K]+	758.50966	281.7
[M+H-H2O]+	702.54376	267.6
[M+HCOO]-	764.54470	277.1
[M+CH3COO]-	778.56035	285.6
[M+Na-2H]-	740.52117	256.2
[M]+	719.54595	274.2
[M]-	719.54705	274.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

720.55378

277.7

[M+Na]+

742.53572

280.0

[M-H]-

718.53922

268.0

[M+NH4]+

737.58032

281.8

[M+K]+

758.50966

281.7

[M+H-H2O]+

702.54376

267.6

[M+HCOO]-

764.54470

277.1

[M+CH3COO]-

778.56035

285.6

[M+Na-2H]-

740.52117

256.2

[M]+

719.54595

274.2

[M]-

719.54705

274.2

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

140219-78-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe