CID 52925177

Ps(12:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C40H70NO10P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,18-19,21-22,36-37H,3-10,12,14,17,20,23-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,16-15-,19-18-,22-21-/t36-,37+/m1/s1
InChIKey
MHZBSKQJHNWMRH-LKTDVBJZSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.47375 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.48103 274.3
[M+Na]+ 778.46297 278.4
[M-H]- 754.46647 272.0
[M+NH4]+ 773.50757 282.4
[M+K]+ 794.43691 279.1
[M+H-H2O]+ 738.47101 264.7
[M+HCOO]- 800.47195 270.8
[M+CH3COO]- 814.48760 285.4
[M+Na-2H]- 776.44842 254.8
[M]+ 755.47320 270.9
[M]- 755.47430 270.9
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.