CID 52925731

Ps(20:4(5z,8z,11z,14z)/13:0)

Structural Information

Molecular Formula
C39H68NO10P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C39H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23-24,35-36H,3-10,12,14-15,18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,17-16-,20-19-,24-23-/t35-,36+/m1/s1
InChIKey
KIZRNTPNVJRDSQ-UPUOYBFOSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

741.45807 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.46535 271.1
[M+Na]+ 764.44729 275.4
[M-H]- 740.45079 269.2
[M+NH4]+ 759.49189 279.2
[M+K]+ 780.42123 275.7
[M+H-H2O]+ 724.45533 261.6
[M+HCOO]- 786.45627 268.0
[M+CH3COO]- 800.47192 282.8
[M+Na-2H]- 762.43274 252.0
[M]+ 741.45752 267.6
[M]- 741.45862 267.6
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

patents stripe