CID 52925961

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

Structural Information

Molecular Formula
C48H94NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C48H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45H,3-43,49H2,1-2H3,(H,52,53)(H,54,55)/t44-,45+/m1/s1
InChIKey
RDCLYYGRIQMUIL-UVTBUIGASA-N
Compound name
(2S)-2-amino-3-[[(2R)-2,3-di(henicosanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

875.66156 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.66884 307.4
[M+Na]+ 898.65078 307.7
[M-H]- 874.65428 298.8
[M+NH4]+ 893.69538 314.1
[M+K]+ 914.62472 313.6
[M+H-H2O]+ 858.65882 296.8
[M+HCOO]- 920.65976 297.3
[M+CH3COO]- 934.67541 310.3
[M+Na-2H]- 896.63623 282.8
[M]+ 875.66101 306.0
[M]- 875.66211 306.0
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

patents stripe