CID 134812411

Okodia-ps

Structural Information

Molecular Formula
C32H54NO13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C32H54NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(37)43-23-27(24-44-47(41,42)45-25-28(33)32(39)40)46-31(38)20-17-18-26(34)21-22-29(35)36/h9-10,21-22,27-28H,2-8,11-20,23-25,33H2,1H3,(H,35,36)(H,39,40)(H,41,42)/b10-9-,22-21+/t27-,28+/m1/s1
InChIKey
ZDJCOBZGDSYWKZ-DUGOBJRESA-N
Compound name
(E)-8-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4,8-dioxooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.33325 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.34053 258.7
[M+Na]+ 714.32247 262.2
[M-H]- 690.32597 263.1
[M+NH4]+ 709.36707 269.6
[M+K]+ 730.29641 260.7
[M+H-H2O]+ 674.33051 250.0
[M+HCOO]- 736.33145 251.1
[M+CH3COO]- 750.34710 270.4
[M+Na-2H]- 712.30792 241.4
[M]+ 691.33270 256.4
[M]- 691.33380 256.4
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.