CID 134812322

Ohodia-pc

Structural Information

Molecular Formula
C34H63NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C34H62NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33(39)43-28-31(29-45-47(41,42)44-27-26-35(2,3)4)46-34(40)23-20-21-30(36)24-25-32(37)38/h12-13,24-25,30-31,36H,5-11,14-23,26-29H2,1-4H3,(H-,37,38,41,42)/p+1/b13-12-,25-24+/t30?,31-/m1/s1
InChIKey
ORJJIZYMQMCWMN-KSWOFNOMSA-O
Compound name
2-[[(2R)-2-[(E)-7-carboxy-5-hydroxyhept-6-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.4139 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.42118 259.6
[M+Na]+ 715.40312 261.4
[M-H]- 691.40662 261.7
[M+NH4]+ 710.44772 269.3
[M+K]+ 731.37706 260.8
[M+H-H2O]+ 675.41116 244.8
[M+HCOO]- 737.41210 260.8
[M+CH3COO]- 751.42775 265.4
[M+Na-2H]- 713.38857 241.6
[M]+ 692.41335 257.2
[M]- 692.41445 257.2
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.