CID 134812524

Ohddia-pa

Structural Information

Molecular Formula
C33H59O11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C33H59O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32(37)42-27-30(28-43-45(39,40)41)44-33(38)24-21-18-15-16-19-22-29(34)25-26-31(35)36/h9-10,25-26,29-30,34H,2-8,11-24,27-28H2,1H3,(H,35,36)(H2,39,40,41)/b10-9-,26-25+/t29?,30-/m1/s1
InChIKey
IQQUMXDOFAXFGE-KBHJCWFVSA-N
Compound name
(E)-4-hydroxy-12-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl]oxy-12-oxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.3795 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.38678 256.3
[M+Na]+ 685.36872 256.8
[M-H]- 661.37222 252.9
[M+NH4]+ 680.41332 261.8
[M+K]+ 701.34266 256.9
[M+H-H2O]+ 645.37676 246.3
[M+HCOO]- 707.37770 253.0
[M+CH3COO]- 721.39335 261.9
[M+Na-2H]- 683.35417 237.0
[M]+ 662.37895 253.8
[M]- 662.38005 253.8
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.