CID 129626797

2-(prostaglandin g2)-lpc

Structural Information

Molecular Formula
C28H51NO11P
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCC[N+](C)(C)C)OO2)OO
InChI
InChI=1S/C28H50NO11P/c1-5-6-9-12-22(38-32)15-16-25-24(26-19-27(25)40-39-26)13-10-7-8-11-14-28(31)37-23(20-30)21-36-41(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30H,5-6,8-9,11-14,17-21H2,1-4H3,(H-,32,33,34)/p+1/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1
InChIKey
TYNKWIHBJRQZNW-BWEJQOJRSA-O
Compound name
2-[[(2R)-2-[(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.31995 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.32723 230.1
[M+Na]+ 631.30917 235.8
[M+NH4]+ 626.35377 208.8
[M+K]+ 647.28311 242.7
[M-H]- 607.31267 201.9
[M+Na-2H]- 629.29462 225.3
[M]+ 608.31940 232.3
[M]- 608.32050 232.3
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.