CID 53481876

Pgp(18:2n6/22:4n6)

Structural Information

Molecular Formula
C46H80O13P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=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/C46H80O13P2/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/h11-14,17-19,21-23,26,28,43-44,47H,3-10,15-16,20,24-25,27,29-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t43-,44+/m0/s1
InChIKey
BDGGKMFTHMVMFB-XLLSETQMSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]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

902.50745 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.51473 309.1
[M+Na]+ 925.49667 306.8
[M-H]- 901.50017 305.1
[M+NH4]+ 920.54127 317.2
[M+K]+ 941.47061 310.3
[M+H-H2O]+ 885.50471 289.0
[M+HCOO]- 947.50565 306.6
[M+CH3COO]- 961.52130 300.2
[M+Na-2H]- 923.48212 282.3
[M]+ 902.50690 310.8
[M]- 902.50800 310.8
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.