CID 71581032

Cdp-2,3-bis-(o-phytanyl)-sn-glycerol(2-)

Structural Information

Molecular Formula
C52H101N3O13P2
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/t40-,41-,42-,43-,44-,45-,46+,47-,49-,50-,51-/m1/s1
InChIKey
JXITWCJAPKTFER-DDEUYAGPSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

1037.6809 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.6882 310.2
[M+Na]+ 1060.6701 313.4
[M-H]- 1036.6736 313.5
[M+NH4]+ 1055.7147 333.6
[M+K]+ 1076.6441 300.5
[M+H-H2O]+ 1020.6782 291.6
[M+HCOO]- 1082.6791 307.7
[M+CH3COO]- 1096.6948 337.3
[M+Na-2H]- 1058.6556 328.9
[M]+ 1037.6804 324.5
[M]- 1037.6814 324.5
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