CID 164575958

Chebi:192530

Structural Information

Molecular Formula
C30H38N15O19P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8C=NC9=C(N=CN=C98)N)O)OP(=O)(O)O)O)N
InChI
InChI=1S/C30H38N15O19P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-16(47)19(10(1-46)59-28)63-66(53,54)58-3-12-21(18(49)30(61-12)45-9-42-15-24(33)36-6-39-27(15)45)64-67(55,56)57-2-11-20(62-65(50,51)52)17(48)29(60-11)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1
InChIKey
XPLNTPPAJKTKAH-UQTMIEBXSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1005.16815 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.1754 252.0
[M+Na]+ 1028.1574 259.2
[M-H]- 1004.1609 243.1
[M+NH4]+ 1023.2020 251.9
[M+K]+ 1044.1313 260.8
[M+H-H2O]+ 988.16541 240.9
[M+HCOO]- 1050.1664 252.7
[M+CH3COO]- 1064.1820 255.4
[M+Na-2H]- 1026.1428 231.1
[M]+ 1005.1676 253.1
[M]- 1005.1687 253.1
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.