CID 76967405

1,2-icosapentoyl-sn-glycero-3-phosphoserine

Structural Information

Molecular Formula
C47H72NO10P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C47H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,43-44H,3-4,9-10,15-16,21-22,27-28,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t43-,44+/m1/s1
InChIKey
WQVNGJIIARFEJV-XSLFZJRCSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

841.4894 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.49668 286.2
[M+Na]+ 864.47862 292.7
[M-H]- 840.48212 286.3
[M+NH4]+ 859.52322 296.2
[M+K]+ 880.45256 293.5
[M+H-H2O]+ 824.48666 276.3
[M+HCOO]- 886.48760 285.0
[M+CH3COO]- 900.50325 296.9
[M+Na-2H]- 862.46407 267.0
[M]+ 841.48885 282.7
[M]- 841.48995 282.7
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.