CID 484749

Cordycepin-trimer 5'-(2,3-di-o-palmitoylglycery succinate)

Structural Information

Molecular Formula
C69H107N15O20P2
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)OCC1CC(C(O1)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OCC4CC(C(O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OCC7CC(C(O7)N8C=NC9=C(N=CN=C98)N)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C69H107N15O20P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54(86)95-37-50(99-57(89)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-96-56(88)32-31-55(87)94-36-48-34-52(68(101-48)83-45-80-59-62(71)74-42-77-65(59)83)103-106(92,93)98-40-49-35-53(69(102-49)84-46-81-60-63(72)75-43-78-66(60)84)104-105(90,91)97-39-47-33-51(85)67(100-47)82-44-79-58-61(70)73-41-76-64(58)82/h41-53,67-69,85H,3-40H2,1-2H3,(H,90,91)(H,92,93)(H2,70,73,76)(H2,71,74,77)(H2,72,75,78)
InChIKey
DNJGEDOZQDNLJW-UHFFFAOYSA-N
Compound name
1-O-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl] 4-O-[2,3-di(hexadecanoyloxy)propyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1527.7292 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1528.7365 321.1
[M+Na]+ 1550.7184 326.2
[M-H]- 1526.7219 314.6
[M+NH4]+ 1545.7630 320.7
[M+K]+ 1566.6924 322.8
[M+H-H2O]+ 1510.7265 305.9
[M+HCOO]- 1572.7274 319.9
[M+CH3COO]- 1586.7431 320.9
[M+Na-2H]- 1548.7039 310.1
[M]+ 1527.7287 331.1
[M]- 1527.7297 331.1
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.