CID 52925549

Ps(18:4(6z,9z,12z,15z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C42H68NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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/C42H68NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,38-39H,3-4,6,8-10,15-16,21-22,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t38-,39+/m1/s1
InChIKey
QOFSPXWAHHGHPT-ALAHTBCBSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

777.45807 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.46535 275.4
[M+Na]+ 800.44729 281.0
[M-H]- 776.45079 274.9
[M+NH4]+ 795.49189 284.5
[M+K]+ 816.42123 281.1
[M+H-H2O]+ 760.45533 265.8
[M+HCOO]- 822.45627 273.7
[M+CH3COO]- 836.47192 287.2
[M+Na-2H]- 798.43274 256.6
[M]+ 777.45752 271.7
[M]- 777.45862 271.7
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.