CID 52925545

Ps(18:4(6z,9z,12z,15z)/17:2(9z,12z))

Structural Information

Molecular Formula
C41H68NO10P
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C41H68NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,22,24,37-38H,3-4,6,8-9,14-15,20-21,23,25-36,42H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,12-10-,13-11-,18-16-,19-17-,24-22-/t37-,38+/m1/s1
InChIKey
XGKHKLLLKCJDSM-NGIAHXDPSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.45807 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.46535 273.9
[M+Na]+ 788.44729 279.1
[M-H]- 764.45079 273.0
[M+NH4]+ 783.49189 282.6
[M+K]+ 804.42123 279.2
[M+H-H2O]+ 748.45533 264.3
[M+HCOO]- 810.45627 271.7
[M+CH3COO]- 824.47192 285.7
[M+Na-2H]- 786.43274 255.0
[M]+ 765.45752 270.3
[M]- 765.45862 270.3
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.