CID 484747

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

Structural Information

Molecular Formula
C69H111N15O18P2
SMILES
CCCCCCCCCCCCCCCCOCC(COC(=O)CCC(=O)OC1CC(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC4CC(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7CC(OC7N8C=NC9=C(N=CN=C98)N)CO)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C69H111N15O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-92-39-52(93-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-94-56(86)31-32-57(87)100-53-36-50(98-67(53)82-46-79-58-61(70)73-43-76-64(58)82)41-95-104(90,91)102-55-37-51(99-69(55)84-48-81-60-63(72)75-45-78-66(60)84)42-96-103(88,89)101-54-35-49(38-85)97-68(54)83-47-80-59-62(71)74-44-77-65(59)83/h43-55,67-69,85H,3-42H2,1-2H3,(H,88,89)(H,90,91)(H2,70,73,76)(H2,71,74,77)(H2,72,75,78)
InChIKey
QZLNVTHCMWROAS-UHFFFAOYSA-N
Compound name
4-O-[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] 1-O-(2,3-dihexadecoxypropyl) butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1499.7706 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1500.7779 324.6
[M+Na]+ 1522.7598 330.8
[M-H]- 1498.7633 316.6
[M+NH4]+ 1517.8044 324.1
[M+K]+ 1538.7338 327.5
[M+H-H2O]+ 1482.7679 309.7
[M+HCOO]- 1544.7688 323.3
[M+CH3COO]- 1558.7845 324.3
[M+Na-2H]- 1520.7453 311.4
[M]+ 1499.7701 333.4
[M]- 1499.7711 333.4
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.