CID 52925464

Ps(18:2(9z,12z)/19:0)

Structural Information

Molecular Formula
C43H80NO10P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C43H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40H,3-11,13,15-17,19,21-38,44H2,1-2H3,(H,47,48)(H,49,50)/b14-12-,20-18-/t39-,40+/m1/s1
InChIKey
BOWXOWPWTSBMCD-XUJMPRFSSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

801.552 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.55928 287.7
[M+Na]+ 824.54122 290.0
[M-H]- 800.54472 282.6
[M+NH4]+ 819.58582 295.0
[M+K]+ 840.51516 292.9
[M+H-H2O]+ 784.54926 277.6
[M+HCOO]- 846.55020 281.2
[M+CH3COO]- 860.56585 295.5
[M+Na-2H]- 822.52667 266.0
[M]+ 801.55145 285.1
[M]- 801.55255 285.1
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