CID 52925005

1-eicosyl-2-(9z,12z-heptadecadienoyl)-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C42H82NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C42H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43)50-42(44)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,41H,3-9,11,13-15,17,19-40,43H2,1-2H3,(H,45,46)/b12-10-,18-16-/t41-/m1/s1
InChIKey
WLWBRVFLJGERKI-WWQHLBDBSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.5829 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.59018 282.4
[M+Na]+ 766.57212 284.8
[M-H]- 742.57562 270.2
[M+NH4]+ 761.61672 284.4
[M+K]+ 782.54606 286.8
[M+H-H2O]+ 726.58016 271.3
[M+HCOO]- 788.58110 284.0
[M+CH3COO]- 802.59675 290.2
[M+Na-2H]- 764.55757 260.0
[M]+ 743.58235 278.1
[M]- 743.58345 278.1
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.