CID 131819834

Ps(20:3(5z,8z,11z)/20:0)

Structural Information

Molecular Formula
C46H84NO10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C46H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,23,25,29,31,42-43H,3-16,18,20-22,24,26-28,30,32-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,25-23-,31-29-/t42-,43+/m1/s1
InChIKey
RGCCLXYEODXAEM-UNCNUDLXSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

841.5833 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.59058 294.9
[M+Na]+ 864.57252 297.3
[M-H]- 840.57602 289.5
[M+NH4]+ 859.61712 302.5
[M+K]+ 880.54646 301.0
[M+H-H2O]+ 824.58056 284.6
[M+HCOO]- 886.58150 288.2
[M+CH3COO]- 900.59715 302.1
[M+Na-2H]- 862.55797 272.6
[M]+ 841.58275 292.6
[M]- 841.58385 292.6
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.