CID 53479910

Gpetn(22:5n6/14:1n5)

Structural Information

Molecular Formula
C41H70NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,22,24,27,29,39H,3-9,14-15,18,21,23,25-26,28,30-38,42H2,1-2H3,(H,45,46)/b12-10-,13-11-,17-16-,20-19-,24-22-,29-27-/t39-/m1/s1
InChIKey
UVKOZMOGYKGBPA-PXOFJOGNSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

735.4839 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.49118 272.2
[M+Na]+ 758.47312 277.8
[M-H]- 734.47662 266.8
[M+NH4]+ 753.51772 278.2
[M+K]+ 774.44706 277.5
[M+H-H2O]+ 718.48116 262.3
[M+HCOO]- 780.48210 276.0
[M+CH3COO]- 794.49775 283.6
[M+Na-2H]- 756.45857 253.0
[M]+ 735.48335 267.7
[M]- 735.48445 267.7
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.