CID 52925387

Ps(17:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C45H74NO10P
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,41-42H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-40,46H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t41-,42+/m1/s1
InChIKey
VTWZEYWXBMBMRP-VQCKQXSCSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

819.505 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.51228 284.6
[M+Na]+ 842.49422 289.7
[M-H]- 818.49772 283.0
[M+NH4]+ 837.53882 293.6
[M+K]+ 858.46816 291.0
[M+H-H2O]+ 802.50226 274.7
[M+HCOO]- 864.50320 281.7
[M+CH3COO]- 878.51885 295.1
[M+Na-2H]- 840.47967 264.7
[M]+ 819.50445 281.3
[M]- 819.50555 281.3
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.