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 239.2
[M+Na]+ 631.30917 249.2
[M-H]- 607.31267 244.1
[M+NH4]+ 626.35377 248.5
[M+K]+ 647.28311 240.4
[M+H-H2O]+ 591.31721 231.0
[M+HCOO]- 653.31815 261.5
[M+CH3COO]- 667.33380 250.2
[M+Na-2H]- 629.29462 223.5
[M]+ 608.31940 238.6
[M]- 608.32050 238.6
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.