CID 131822055

Pa(21:0/8:0)

Structural Information

Molecular Formula
C32H63O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChI
InChI=1S/C32H63O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24-26-31(33)38-28-30(29-39-41(35,36)37)40-32(34)27-25-22-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)/t30-/m1/s1
InChIKey
YHBGAOGPSUNCRP-SSEXGKCCSA-N
Compound name
[(2R)-2-octanoyloxy-3-phosphonooxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

606.4261 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.43338 251.1
[M+Na]+ 629.41532 252.8
[M-H]- 605.41882 242.0
[M+NH4]+ 624.45992 255.1
[M+K]+ 645.38926 252.9
[M+H-H2O]+ 589.42336 242.1
[M+HCOO]- 651.42430 254.4
[M+CH3COO]- 665.43995 259.6
[M+Na-2H]- 627.40077 232.4
[M]+ 606.42555 249.3
[M]- 606.42665 249.3
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.