CID 503592

Manppapapa

Structural Information

Molecular Formula
C36H49N15O27P4
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O)O)O)O)O)N
InChI
InChI=1S/C36H49N15O27P4/c37-27-15-30(43-5-40-27)49(8-46-15)33-23(57)19(53)11(72-33)1-68-79(60,61)76-25-20(54)13(73-34(25)50-9-47-16-28(38)41-6-44-31(16)50)3-69-80(62,63)77-26-21(55)14(74-35(26)51-10-48-17-29(39)42-7-45-32(17)51)4-71-82(66,67)78-81(64,65)70-2-12-18(52)22(56)24(58)36(59)75-12/h5-14,18-26,33-36,52-59H,1-4H2,(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,37,40,43)(H2,38,41,44)(H2,39,42,45)/t11-,12+,13-,14-,18+,19-,20-,21-,22-,23-,24-,25-,26-,33-,34-,35-,36?/m1/s1
InChIKey
HAJGPFHDHVQXJY-KDYMHNTHSA-N
Compound name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1247.1873 Da
Monoisotopic Mass

-11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1248.1946 278.3
[M+Na]+ 1270.1765 285.4
[M-H]- 1246.1800 273.9
[M+NH4]+ 1265.2211 278.9
[M+K]+ 1286.1505 286.5
[M+H-H2O]+ 1230.1846 270.9
[M+HCOO]- 1292.1855 279.1
[M+CH3COO]- 1306.2012 281.1
[M+Na-2H]- 1268.1620 266.1
[M]+ 1247.1868 274.2
[M]- 1247.1878 274.2
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.