CID 52926262

Ps(p-20:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C46H80NO9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,37,39,43-44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,20-18-,26-24-,32-30-,39-37-/t43-,44+/m1/s1
InChIKey
SWRKTDFSFZYBCZ-NXBILZHASA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

821.55707 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.56435 287.4
[M+Na]+ 844.54629 291.1
[M-H]- 820.54979 281.6
[M+NH4]+ 839.59089 293.4
[M+K]+ 860.52023 293.4
[M+H-H2O]+ 804.55433 276.6
[M+HCOO]- 866.55527 285.0
[M+CH3COO]- 880.57092 297.7
[M+Na-2H]- 842.53174 266.0
[M]+ 821.55652 283.5
[M]- 821.55762 283.5
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