CID 3081387

Snd

Structural Information

Molecular Formula
C21H28N7O13P2S
SMILES
C1=CC(=C[N+](=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(=S)N
InChI
InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
UQYPZLRUJKCREN-NNYOXOHSSA-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-carbamothioylpyridin-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

680.0941 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.10138 235.2
[M+Na]+ 703.08332 244.0
[M-H]- 679.08682 230.3
[M+NH4]+ 698.12792 237.9
[M+K]+ 719.05726 243.0
[M+H-H2O]+ 663.09136 223.1
[M+HCOO]- 725.09230 239.4
[M+CH3COO]- 739.10795 243.2
[M+Na-2H]- 701.06877 233.2
[M]+ 680.09355 254.4
[M]- 680.09465 254.4
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.