CID 134812454

Phoda-pg

Structural Information

Molecular Formula
C34H63O12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC(/C=C/C=O)O
InChI
InChI=1S/C34H63O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-33(39)43-28-32(29-45-47(41,42)44-27-31(38)26-36)46-34(40)24-19-16-13-14-17-21-30(37)22-20-25-35/h20,22,25,30-32,36-38H,2-19,21,23-24,26-29H2,1H3,(H,41,42)/b22-20+/t30?,31-,32+/m0/s1
InChIKey
COLUWGFNUOBYCM-RSYDUVJZSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.4057 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.41298 267.0
[M+Na]+ 717.39492 266.1
[M-H]- 693.39842 262.9
[M+NH4]+ 712.43952 272.8
[M+K]+ 733.36886 267.0
[M+H-H2O]+ 677.40296 256.9
[M+HCOO]- 739.40390 262.2
[M+CH3COO]- 753.41955 267.6
[M+Na-2H]- 715.38037 246.1
[M]+ 694.40515 265.5
[M]- 694.40625 265.5
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.