PubChemLite - 5'-o-{[2-cholest-5-en-3.beta.-yloxycarbonyl)ethyl]carbonyl}-3'-deoxyadenylyl-(2'->5')- 3'- deoxyadenyl-(2'->5')-3'-deoxyadenosine (C61H85N15O16P2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)OC[C@@H]5C[C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O)OC[C@@H]8C[C@H]([C@@H](O8)N9C=NC1=C(N=CN=C19)N)OP(=O)(O)OC[C@@H]1C[C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)C)C

InChI

InChI=1S/C61H85N15O16P2/c1-32(2)7-6-8-33(3)40-11-12-41-39-10-9-34-19-35(15-17-60(34,4)42(39)16-18-61(40,41)5)87-47(79)14-13-46(78)84-23-37-21-44(58(89-37)75-30-72-49-52(63)66-27-69-55(49)75)91-94(82,83)86-25-38-22-45(59(90-38)76-31-73-50-53(64)67-28-70-56(50)76)92-93(80,81)85-24-36-20-43(77)57(88-36)74-29-71-48-51(62)65-26-68-54(48)74/h9,26-33,35-45,57-59,77H,6-8,10-25H2,1-5H3,(H,80,81)(H,82,83)(H2,62,65,68)(H2,63,66,69)(H2,64,67,70)/t33?,35?,36-,37-,38-,39?,40?,41?,42?,43+,44+,45+,57+,58+,59+,60?,61?/m0/s1

InChIKey

XBVQHWZFSJCNAK-JGDMYJHRSA-N

Compound name

1-O-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl] 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1346.5847	269.4
[M+Na]+	1368.5666	277.7
[M-H]-	1344.5701	264.1
[M+NH4]+	1363.6112	271.2
[M+K]+	1384.5406	278.0
[M+H-H2O]+	1328.5747	257.6
[M+HCOO]-	1390.5756	271.6
[M+CH3COO]-	1404.5913	273.7
[M+Na-2H]-	1366.5521	260.5
[M]+	1345.5769	285.3
[M]-	1345.5779	285.3

5'-o-{[2-cholest-5-en-3.beta.-yloxycarbonyl)ethyl]carbonyl}-3'-deoxyadenylyl-(2'->5')- 3'- deoxyadenyl-(2'->5')-3'-deoxyadenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe