CID 134812489

Ohddia-pg

Structural Information

Molecular Formula
C36H65O13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C36H65O13P/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/h9-10,25-26,31-33,37-39H,2-8,11-24,27-30H2,1H3,(H,40,41)(H,44,45)/b10-9-,26-25+/t31?,32-,33+/m0/s1
InChIKey
KCJNSRSGGNELSK-YUUJKLKNSA-N
Compound name
(E)-12-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-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

736.41626 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.42354 274.2
[M+Na]+ 759.40548 272.5
[M-H]- 735.40898 271.7
[M+NH4]+ 754.45008 280.2
[M+K]+ 775.37942 274.2
[M+H-H2O]+ 719.41352 263.4
[M+HCOO]- 781.41446 265.2
[M+CH3COO]- 795.43011 272.5
[M+Na-2H]- 757.39093 252.5
[M]+ 736.41571 272.8
[M]- 736.41681 272.8
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.