CID 484742

Cordycepin-trimer 2'-(vitamine e succinate)

Structural Information

Molecular Formula
C63H89N15O17P2
SMILES
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)CCC(=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/C63H89N15O17P2/c1-34(2)12-9-13-35(3)14-10-15-36(4)16-11-20-63(8)21-19-43-39(7)52(37(5)38(6)53(43)93-63)92-48(81)18-17-47(80)91-44-23-41(89-60(44)76-31-73-49-54(64)67-28-70-57(49)76)26-86-97(84,85)95-46-24-42(90-62(46)78-33-75-51-56(66)69-30-72-59(51)78)27-87-96(82,83)94-45-22-40(25-79)88-61(45)77-32-74-50-55(65)68-29-71-58(50)77/h28-36,40-42,44-46,60-62,79H,9-27H2,1-8H3,(H,82,83)(H,84,85)(H2,64,67,70)(H2,65,68,71)(H2,66,69,72)
InChIKey
LKSBHRUVJURHDI-UHFFFAOYSA-N
Compound name
1-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] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1389.6036 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1390.6109 282.2
[M+Na]+ 1412.5928 290.6
[M-H]- 1388.5963 278.2
[M+NH4]+ 1407.6374 284.4
[M+K]+ 1428.5668 287.3
[M+H-H2O]+ 1372.6009 271.1
[M+HCOO]- 1434.6018 284.5
[M+CH3COO]- 1448.6175 286.3
[M+Na-2H]- 1410.5783 277.1
[M]+ 1389.6031 302.4
[M]- 1389.6041 302.4
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.