CID 52925548

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

Structural Information

Molecular Formula
C42H70NO10P
SMILES
CCCCC/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/C42H70NO10P/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/h5,7,11-14,17-20,23,25,38-39H,3-4,6,8-10,15-16,21-22,24,26-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-/t38-,39+/m1/s1
InChIKey
MTZSGDVDICFMNR-IXQZZVFOSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

779.47375 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.48103 277.1
[M+Na]+ 802.46297 282.0
[M-H]- 778.46647 275.7
[M+NH4]+ 797.50757 285.7
[M+K]+ 818.43691 282.6
[M+H-H2O]+ 762.47101 267.3
[M+HCOO]- 824.47195 274.4
[M+CH3COO]- 838.48760 288.3
[M+Na-2H]- 800.44842 257.8
[M]+ 779.47320 273.5
[M]- 779.47430 273.5
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.