CID 131819869

Ps(20:4(8z,11z,14z,17z)/16:1(9z))

Structural Information

Molecular Formula
C42H72NO10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/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/C42H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,38-39H,3-4,6,8-10,12,15,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,16-14-,18-17-,22-20-/t38-,39+/m1/s1
InChIKey
JYTPEIOOLVDIFU-LQNIPNMGSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]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]+ 782.496676 278.8
[M+Na]+ 804.478618 283.1
[M-H]- 780.482124 276.6
[M+NH4]+ 799.523223 287.1
[M+K]+ 820.452558 284.2
[M+H-H2O]+ 764.486660 269.0
[M+HCOO]- 826.487601 275.3
[M+CH3COO]- 840.503251 289.5
[M+Na-2H]- 802.464066 259.0
[M]+ 781.48885142 275.4
[M]- 781.48994858 275.4
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.