CID 52925529

Ps(18:3(9z,12z,15z)/21:0)

Structural Information

Molecular Formula
C45H82NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,41-42H,3-5,7,9-11,13,15-17,19-21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,22-18-/t41-,42+/m1/s1
InChIKey
SFWTVMMRDDTVOA-PYSITTPQSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

827.5676 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.57488 291.9
[M+Na]+ 850.55682 294.4
[M-H]- 826.56032 286.8
[M+NH4]+ 845.60142 299.5
[M+K]+ 866.53076 297.7
[M+H-H2O]+ 810.56486 281.7
[M+HCOO]- 872.56580 285.5
[M+CH3COO]- 886.58145 299.5
[M+Na-2H]- 848.54227 269.9
[M]+ 827.56705 289.4
[M]- 827.56815 289.4
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

patents stripe