CID 134812487

Okddia-pg

Structural Information

Molecular Formula
C36H63O13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C36H63O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-35(42)46-29-33(30-48-50(44,45)47-28-32(39)27-37)49-36(43)24-21-18-15-16-19-22-31(38)25-26-34(40)41/h9-10,25-26,32-33,37,39H,2-8,11-24,27-30H2,1H3,(H,40,41)(H,44,45)/b10-9-,26-25+/t32-,33+/m0/s1
InChIKey
CTRSRJFPINQMOA-SVKODHNMSA-N
Compound name
(E)-12-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-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

734.40063 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.40791 274.4
[M+Na]+ 757.38985 274.3
[M-H]- 733.39335 273.1
[M+NH4]+ 752.43445 283.1
[M+K]+ 773.36379 275.6
[M+H-H2O]+ 717.39789 264.9
[M+HCOO]- 779.39883 267.8
[M+CH3COO]- 793.41448 273.7
[M+Na-2H]- 755.37530 253.8
[M]+ 734.40008 274.2
[M]- 734.40118 274.2
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.