CID 52925830

Ps(22:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C48H84NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)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/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,28,32,34,44-45H,3-5,7,9-11,13,15-17,19,21-25,27,29-31,33,35-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,14-12-,20-18-,28-26-,34-32-/t44-,45+/m1/s1
InChIKey
IVOLIRTZRBYDJB-ZYVVUONHSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(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

865.5833 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.59058 297.1
[M+Na]+ 888.57252 300.4
[M-H]- 864.57602 292.6
[M+NH4]+ 883.61712 305.4
[M+K]+ 904.54646 304.0
[M+H-H2O]+ 848.58056 286.8
[M+HCOO]- 910.58150 291.3
[M+CH3COO]- 924.59715 305.0
[M+Na-2H]- 886.55797 275.1
[M]+ 865.58275 294.7
[M]- 865.58385 294.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.