CID 52929601

Pa(o-18:0/21:0)

Structural Information

Molecular Formula
C42H85O7P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C42H85O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-42(43)49-41(40-48-50(44,45)46)39-47-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,44,45,46)/t41-/m1/s1
InChIKey
IEGLRYBOSIRZDD-VQJSHJPSSA-N
Compound name
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.6033 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.61058 283.7
[M+Na]+ 755.59252 282.9
[M-H]- 731.59602 267.6
[M+NH4]+ 750.63712 284.7
[M+K]+ 771.56646 287.3
[M+H-H2O]+ 715.60056 272.8
[M+HCOO]- 777.60150 284.6
[M+CH3COO]- 791.61715 285.6
[M+Na-2H]- 753.57797 260.0
[M]+ 732.60275 281.7
[M]- 732.60385 281.7
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.