CID 53481805

Pgp(16:0/22:5n3)

Structural Information

Molecular Formula
C44H78O13P2
SMILES
CCCCCCCCCCCCCCCC(=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\C/C=C\CC
InChI
InChI=1S/C44H78O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,41-42,45H,3-4,6,8-10,12,14-16,19,22-23,25,27-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b7-5-,13-11-,18-17-,21-20-,26-24-/t41-,42+/m0/s1
InChIKey
VSLQIGPPDSIKBV-SAQQATFDSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

876.49176 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.49904 304.6
[M+Na]+ 899.48098 302.1
[M-H]- 875.48448 300.6
[M+NH4]+ 894.52558 312.4
[M+K]+ 915.45492 305.2
[M+H-H2O]+ 859.48902 284.6
[M+HCOO]- 921.48996 302.1
[M+CH3COO]- 935.50561 296.3
[M+Na-2H]- 897.46643 278.1
[M]+ 876.49121 306.0
[M]- 876.49231 306.0
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.