CID 52925195

Ps(13:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C39H70NO10P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,35-36H,3-10,12,14-15,18,21-34,40H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,17-16-,20-19-/t35-,36+/m1/s1
InChIKey
QWDGEIFQLNFNBV-OXNVZGIZSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.47375 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.48103 273.1
[M+Na]+ 766.46297 276.7
[M-H]- 742.46647 270.3
[M+NH4]+ 761.50757 280.8
[M+K]+ 782.43691 277.4
[M+H-H2O]+ 726.47101 263.4
[M+HCOO]- 788.47195 269.0
[M+CH3COO]- 802.48760 283.9
[M+Na-2H]- 764.44842 253.4
[M]+ 743.47320 269.7
[M]- 743.47430 269.7
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.