CID 52929523

Pa(13:0/21:0)

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.