CID 134812417

Ohddia-ps

Structural Information

Molecular Formula
C36H64NO13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C36H64NO13P/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/h9-10,25-26,30-32,38H,2-8,11-24,27-29,37H2,1H3,(H,39,40)(H,43,44)(H,45,46)/b10-9-,26-25+/t30?,31-,32+/m1/s1
InChIKey
RHEJGLNFVNGIQI-SPKFXQIQSA-N
Compound name
(E)-12-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-hydroxy-12-oxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.4115 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.41878 271.2
[M+Na]+ 772.40072 272.5
[M-H]- 748.40422 272.8
[M+NH4]+ 767.44532 279.4
[M+K]+ 788.37466 273.0
[M+H-H2O]+ 732.40876 260.8
[M+HCOO]- 794.40970 259.6
[M+CH3COO]- 808.42535 279.7
[M+Na-2H]- 770.38617 251.2
[M]+ 749.41095 268.4
[M]- 749.41205 268.4
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.