PubChemLite - Dimyristoylphosphatidyl ddc (C40H72N3O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H]1CC[C@@H](O1)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C40H72N3O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-38(44)49-31-35(53-39(45)26-24-22-20-18-16-14-12-10-8-6-4-2)33-51-54(47,48)50-32-34-27-28-37(52-34)43-30-29-36(41)42-40(43)46/h29-30,34-35,37H,3-28,31-33H2,1-2H3,(H,47,48)(H2,41,42,46)/t34-,35-,37+/m0/s1

InChIKey

WZZKTSYQORRLRO-VUNSNMIUSA-N

Compound name

[(2S)-3-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

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]+	786.50282	269.3
[M+Na]+	808.48476	280.6
[M-H]-	784.48826	267.4
[M+NH4]+	803.52936	279.3
[M+K]+	824.45870	274.0
[M+H-H2O]+	768.49280	266.0
[M+HCOO]-	830.49374	284.2
[M+CH3COO]-	844.50939	294.1
[M+Na-2H]-	806.47021	251.1
[M]+	785.49499	269.4
[M]-	785.49609	269.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

786.50282

269.3

[M+Na]+

808.48476

280.6

[M-H]-

784.48826

267.4

[M+NH4]+

803.52936

279.3

[M+K]+

824.45870

274.0

[M+H-H2O]+

768.49280

266.0

[M+HCOO]-

830.49374

284.2

[M+CH3COO]-

844.50939

294.1

[M+Na-2H]-

806.47021

251.1

[M]+

785.49499

269.4

[M]-

785.49609

269.4

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

Dimyristoylphosphatidyl ddc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe