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

1
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

patents stripe