CID 131820031

Ps(24:1(15z)/15:0)

Structural Information

Molecular Formula
C45H86NO10P
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C45H86NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-26-16-14-12-10-8-6-4-2/h17-18,41-42H,3-16,19-40,46H2,1-2H3,(H,49,50)(H,51,52)/b18-17-/t41-,42+/m1/s1
InChIKey
VAMBQUUTGMNHJH-HFBPHNSTSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.59894 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.60622 296.2
[M+Na]+ 854.58816 298.7
[M+NH4]+ 849.63276 302.8
[M+K]+ 870.56210 300.9
[M-H]- 830.59166 288.9
[M+Na-2H]- 852.57361 295.2
[M]+ 831.59839 295.8
[M]- 831.59949 295.8
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.