CID 52929442

Pa(22:0/12:0)

Structural Information

Molecular Formula
C37H73O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-23-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1
InChIKey
NYQHUMPAHRERGI-PGUFJCEWSA-N
Compound name
[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

676.50433 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.51161 268.2
[M+Na]+ 699.49355 268.9
[M-H]- 675.49705 257.1
[M+NH4]+ 694.53815 272.0
[M+K]+ 715.46749 271.1
[M+H-H2O]+ 659.50159 258.6
[M+HCOO]- 721.50253 269.4
[M+CH3COO]- 735.51818 273.2
[M+Na-2H]- 697.47900 247.3
[M]+ 676.50378 266.5
[M]- 676.50488 266.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe