CID 165415695

Ps(21:2(13z,16z)/18:0)

Structural Information

Molecular Formula
C45H84NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C45H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h9,11,15,17,41-42H,3-8,10,12-14,16,18-40,46H2,1-2H3,(H,49,50)(H,51,52)/b11-9-,17-15-/t41-,42+/m1/s1
InChIKey
QNNROGFSMNCNMD-HCFYOQGASA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.5833 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.59058 293.9
[M+Na]+ 852.57252 295.9
[M-H]- 828.57602 288.0
[M+NH4]+ 847.61712 301.2
[M+K]+ 868.54646 299.6
[M+H-H2O]+ 812.58056 283.6
[M+HCOO]- 874.58150 286.7
[M+CH3COO]- 888.59715 300.6
[M+Na-2H]- 850.55797 271.4
[M]+ 829.58275 291.6
[M]- 829.58385 291.6
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.