CID 5288883

Ns00072833

Structural Information

Molecular Formula
C24H32N7O15P2
SMILES
CC(=O)CC1=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/C24H31N7O15P2/c1-10(32)4-11-2-3-30(5-12(11)21(26)37)23-18(35)16(33)13(44-23)6-42-47(38,39)46-48(40,41)43-7-14-17(34)19(36)24(45-14)31-9-29-15-20(25)27-8-28-22(15)31/h2-3,5,8-9,13-14,16-19,23-24,33-36H,4,6-7H2,1H3,(H5-,25,26,27,28,37,38,39,40,41)/p+1/t13-,14-,16-,17-,18-,19-,23-,24-/m1/s1
InChIKey
SGHBFOOIAAJJMI-YDKVLQLQSA-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-(2-oxopropyl)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

720.1432 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.15048 237.4
[M+Na]+ 743.13242 243.5
[M-H]- 719.13592 233.1
[M+NH4]+ 738.17702 239.3
[M+K]+ 759.10636 243.0
[M+H-H2O]+ 703.14046 224.5
[M+HCOO]- 765.14140 240.8
[M+CH3COO]- 779.15705 244.5
[M+Na-2H]- 741.11787 237.1
[M]+ 720.14265 252.9
[M]- 720.14375 252.9
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.