CID 484741

Cordycepin-trimer 2'-(vitamin e carbonate)

Structural Information

Molecular Formula
C60H85N15O16P2
SMILES
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)OC3CC(OC3N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OC6CC(OC6N7C=NC8=C(N=CN=C87)N)COP(=O)(O)OC9CC(OC9N1C=NC2=C(N=CN=C21)N)CO)C
InChI
InChI=1S/C60H85N15O16P2/c1-32(2)12-9-13-33(3)14-10-15-34(4)16-11-18-60(8)19-17-41-37(7)48(35(5)36(6)49(41)89-60)88-59(77)87-42-21-39(85-56(42)73-29-70-45-50(61)64-26-67-53(45)73)24-82-93(80,81)91-44-22-40(86-58(44)75-31-72-47-52(63)66-28-69-55(47)75)25-83-92(78,79)90-43-20-38(23-76)84-57(43)74-30-71-46-51(62)65-27-68-54(46)74/h26-34,38-40,42-44,56-58,76H,9-25H2,1-8H3,(H,78,79)(H,80,81)(H2,61,64,67)(H2,62,65,68)(H2,63,66,69)
InChIKey
PPVAKPVGPNBCFL-UHFFFAOYSA-N
Compound name
[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] [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1333.5774 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1334.5847 276.1
[M+Na]+ 1356.5666 284.9
[M-H]- 1332.5701 271.3
[M+NH4]+ 1351.6112 278.3
[M+K]+ 1372.5406 282.0
[M+H-H2O]+ 1316.5747 265.4
[M+HCOO]- 1378.5756 278.5
[M+CH3COO]- 1392.5913 280.5
[M+Na-2H]- 1354.5521 269.7
[M]+ 1333.5769 295.7
[M]- 1333.5779 295.7
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.