CID 135563748

N(2)-(adp-d-ribosyl)-dgmp

Structural Information

Molecular Formula
C25H35N10O20P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)NC4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)O)O)O)COP(=O)(O)O)O
InChI
InChI=1S/C25H35N10O20P3/c26-19-13-20(28-5-27-19)35(7-29-13)24-18(40)16(38)11(54-24)4-51-58(47,48)55-57(45,46)50-3-10-15(37)17(39)23(53-10)33-25-31-21-14(22(41)32-25)30-6-34(21)12-1-8(36)9(52-12)2-49-56(42,43)44/h5-12,15-18,23-24,36-40H,1-4H2,(H,45,46)(H,47,48)(H2,26,27,28)(H2,42,43,44)(H2,31,32,33,41)/t8-,9+,10+,11+,12+,15+,16+,17+,18+,23?,24+/m0/s1
InChIKey
ISBUVBIQKGYJQG-LEGLRYGTSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-3,4-dihydroxy-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.1242 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.13148 251.4
[M+Na]+ 911.11342 256.1
[M-H]- 887.11692 245.8
[M+NH4]+ 906.15802 251.2
[M+K]+ 927.08736 260.8
[M+H-H2O]+ 871.12146 240.5
[M+HCOO]- 933.12240 252.2
[M+CH3COO]- 947.13805 255.3
[M+Na-2H]- 909.09887 235.0
[M]+ 888.12365 244.7
[M]- 888.12475 244.7
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.