CID 52925441

Ps(18:1(9z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C42H72NO10P
SMILES
CCCCCCCC/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/C42H72NO10P/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/h6,8,12,14,17-20,24,26,38-39H,3-5,7,9-11,13,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6-,14-12-,19-17-,20-18-,26-24-/t38-,39+/m1/s1
InChIKey
JLFPIWAZDZSCGV-PXZVLFBISA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

781.4894 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.49668 277.9
[M+Na]+ 804.47862 282.5
[M+NH4]+ 799.52322 284.6
[M+K]+ 820.45256 283.7
[M-H]- 780.48212 274.8
[M+Na-2H]- 802.46407 279.6
[M]+ 781.48885 278.9
[M]- 781.48995 278.9
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.