CID 5288996

Ns00073163

Structural Information

Molecular Formula
C27H36N7O15P2
SMILES
C1CCC(=O)[C@@H](C1)C2=C(C=[N+](C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)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)C(=O)N
InChI
InChI=1S/C27H35N7O15P2/c28-23-18-25(31-10-30-23)34(11-32-18)27-22(39)20(37)17(48-27)9-46-51(43,44)49-50(41,42)45-8-16-19(36)21(38)26(47-16)33-6-5-12(14(7-33)24(29)40)13-3-1-2-4-15(13)35/h5-7,10-11,13,16-17,19-22,26-27,36-39H,1-4,8-9H2,(H5-,28,29,30,31,40,41,42,43,44)/p+1/t13-,16+,17+,19+,20+,21+,22+,26+,27+/m0/s1
InChIKey
HTFHWJHTWKCYLR-RINXRSLZSA-O
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-[(1S)-2-oxocyclohexyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.17444 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.18172 242.3
[M+Na]+ 783.16366 248.6
[M-H]- 759.16716 237.5
[M+NH4]+ 778.20826 244.1
[M+K]+ 799.13760 248.7
[M+H-H2O]+ 743.17170 229.1
[M+HCOO]- 805.17264 245.5
[M+CH3COO]- 819.18829 249.1
[M+Na-2H]- 781.14911 242.8
[M]+ 760.17389 256.7
[M]- 760.17499 256.7
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.