CID 134812415

Okddia-ps

Structural Information

Molecular Formula
C36H62NO13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C36H62NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(41)47-27-31(28-48-51(45,46)49-29-32(37)36(43)44)50-35(42)24-21-18-15-16-19-22-30(38)25-26-33(39)40/h9-10,25-26,31-32H,2-8,11-24,27-29,37H2,1H3,(H,39,40)(H,43,44)(H,45,46)/b10-9-,26-25+/t31-,32+/m1/s1
InChIKey
WBWTWUZHYUOEGI-WUOSZTNESA-N
Compound name
(E)-12-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4,12-dioxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.3959 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.40318 271.8
[M+Na]+ 770.38512 274.6
[M-H]- 746.38862 274.7
[M+NH4]+ 765.42972 282.6
[M+K]+ 786.35906 274.7
[M+H-H2O]+ 730.39316 262.6
[M+HCOO]- 792.39410 262.5
[M+CH3COO]- 806.40975 280.9
[M+Na-2H]- 768.37057 252.9
[M]+ 747.39535 270.1
[M]- 747.39645 270.1
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.