CID 135563738

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

Structural Information

Molecular Formula
C25H36N10O24P4
SMILES
C1=NC(=C2C(=N1)N(C=N2)[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(O4)NC5=NC6=C(C(=O)N5)N=CN6[C@H]7[C@@H]([C@@H]([C@H](O7)COP(=O)(O)OP(=O)(O)O)O)O)O)O)O)O)N
InChI
InChI=1S/C25H36N10O24P4/c26-18-10-19(28-4-27-18)34(5-29-10)23-16(40)13(37)9(56-23)3-54-63(50,51)59-62(48,49)53-1-7-12(36)15(39)22(55-7)33-25-31-20-11(21(42)32-25)30-6-35(20)24-17(41)14(38)8(57-24)2-52-61(46,47)58-60(43,44)45/h4-9,12-17,22-24,36-41H,1-3H2,(H,46,47)(H,48,49)(H,50,51)(H2,26,27,28)(H2,43,44,45)(H2,31,32,33,42)/t7-,8-,9-,12-,13-,14-,15-,16-,17-,22?,23-,24-/m1/s1
InChIKey
FRXOBTWYIGOGDY-SMYGHKHBSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

984.08545 Da
Monoisotopic Mass

-10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.09273 265.0
[M+Na]+ 1007.0747 270.1
[M-H]- 983.07817 262.0
[M+NH4]+ 1002.1193 265.1
[M+K]+ 1023.0486 273.5
[M+H-H2O]+ 967.08271 255.3
[M+HCOO]- 1029.0837 265.9
[M+CH3COO]- 1043.0993 268.6
[M+Na-2H]- 1005.0601 250.0
[M]+ 984.08490 253.4
[M]- 984.08600 253.4
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.