CID 53481891

Pgp(18:3n6/22:4n6)

Structural Information

Molecular Formula
C46H78O13P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,43-44,47H,3-10,15-16,20,24-25,30-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t43-,44+/m0/s1
InChIKey
XKGVNKCLWHVIPX-YQPREKOFSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.49176 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.49904 307.5
[M+Na]+ 923.48098 305.8
[M-H]- 899.48448 304.4
[M+NH4]+ 918.52558 315.9
[M+K]+ 939.45492 308.9
[M+H-H2O]+ 883.48902 287.5
[M+HCOO]- 945.48996 305.9
[M+CH3COO]- 959.50561 299.1
[M+Na-2H]- 921.46643 281.2
[M]+ 900.49121 309.0
[M]- 900.49231 309.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.