CID 17754102

Ns00073162

Structural Information

Molecular Formula
C26H36N7O15P2
SMILES
CCC(=O)[C@@H](C)C1=C(C=[N+](C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
InChI
InChI=1S/C26H35N7O15P2/c1-3-14(34)11(2)12-4-5-32(6-13(12)23(28)39)25-20(37)18(35)15(46-25)7-44-49(40,41)48-50(42,43)45-8-16-19(36)21(38)26(47-16)33-10-31-17-22(27)29-9-30-24(17)33/h4-6,9-11,15-16,18-21,25-26,35-38H,3,7-8H2,1-2H3,(H5-,27,28,29,30,39,40,41,42,43)/p+1/t11-,15+,16+,18+,19+,20+,21+,25+,26+/m0/s1
InChIKey
BZJFKYRGSZWSLT-YLIVDTKOSA-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-[(2S)-3-oxopentan-2-yl]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

748.17444 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.18172 242.7
[M+Na]+ 771.16366 248.7
[M-H]- 747.16716 239.3
[M+NH4]+ 766.20826 244.8
[M+K]+ 787.13760 247.7
[M+H-H2O]+ 731.17170 229.5
[M+HCOO]- 793.17264 246.2
[M+CH3COO]- 807.18829 249.8
[M+Na-2H]- 769.14911 243.8
[M]+ 748.17389 260.4
[M]- 748.17499 260.4
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.