CID 444188

145687-02-1

Structural Information

Molecular Formula
C27H34N9O15P2
SMILES
CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
InChI
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p+1/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey
IMGVNJNCCGXBHD-UYBVJOGSSA-O
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.165 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.17228 243.6
[M+Na]+ 809.15422 250.8
[M-H]- 785.15772 235.1
[M+NH4]+ 804.19882 244.3
[M+K]+ 825.12816 240.8
[M+H-H2O]+ 769.16226 228.6
[M+HCOO]- 831.16320 245.8
[M+CH3COO]- 845.17885 249.3
[M+Na-2H]- 807.13967 235.8
[M]+ 786.16445 263.6
[M]- 786.16555 263.6
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.