CID 503591

Manppapa

Structural Information

Molecular Formula
C26H37N10O21P3
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)OP(=O)(O)OC[C@H]7[C@@H]([C@H]([C@H](C(O7)O)O)O)O)O)O)O)N
InChI
InChI=1S/C26H37N10O21P3/c27-20-11-22(31-4-29-20)35(6-33-11)24-17(41)14(38)8(53-24)1-50-58(44,45)56-19-15(39)10(54-25(19)36-7-34-12-21(28)30-5-32-23(12)36)3-52-60(48,49)57-59(46,47)51-2-9-13(37)16(40)18(42)26(43)55-9/h4-10,13-19,24-26,37-43H,1-3H2,(H,44,45)(H,46,47)(H,48,49)(H2,27,29,31)(H2,28,30,32)/t8-,9+,10-,13+,14-,15-,16-,17-,18-,19-,24-,25-,26?/m1/s1
InChIKey
LKNNSHCLCXQNFW-DXZFNLRPSA-N
Compound name
[[(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] [(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

918.13477 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.14205 261.1
[M+Na]+ 941.12399 265.4
[M-H]- 917.12749 254.9
[M+NH4]+ 936.16859 260.5
[M+K]+ 957.09793 267.0
[M+H-H2O]+ 901.13203 250.5
[M+HCOO]- 963.13297 261.4
[M+CH3COO]- 977.14862 264.4
[M+Na-2H]- 939.10944 248.6
[M]+ 918.13422 254.5
[M]- 918.13532 254.5
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.