CID 52925463

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

Structural Information

Molecular Formula
C42H70NO10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
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/h6,8,11-14,17-20,24,26,38-39H,3-5,7,9-10,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t38-,39+/m1/s1
InChIKey
JEYPLISKMHQLOJ-QOHGGKLCSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 275.7
[M+Na]+ 802.46297 280.8
[M+NH4]+ 797.50757 282.4
[M+K]+ 818.43691 281.9
[M-H]- 778.46647 273.4
[M+Na-2H]- 800.44842 277.8
[M]+ 779.47320 277.0
[M]- 779.47430 277.0
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

patents stripe