CID 135563746

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

Structural Information

Molecular Formula
C25H35N10O21P3
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)O)O)O)O)O)O)O)N
InChI
InChI=1S/C25H35N10O21P3/c26-18-10-19(28-4-27-18)34(5-29-10)23-16(40)14(38)9(55-23)3-52-59(48,49)56-58(46,47)51-2-7-12(36)15(39)22(53-7)33-25-31-20-11(21(42)32-25)30-6-35(20)24-17(41)13(37)8(54-24)1-50-57(43,44)45/h4-9,12-17,22-24,36-41H,1-3H2,(H,46,47)(H,48,49)(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
MZHQOLZWXFJHJK-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-(phosphonooxymethyl)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

904.1191 Da
Monoisotopic Mass

-9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.12638 255.6
[M+Na]+ 927.10832 260.2
[M-H]- 903.11182 250.3
[M+NH4]+ 922.15292 255.4
[M+K]+ 943.08226 265.0
[M+H-H2O]+ 887.11636 245.2
[M+HCOO]- 949.11730 256.3
[M+CH3COO]- 963.13295 259.3
[M+Na-2H]- 925.09377 239.9
[M]+ 904.11855 248.3
[M]- 904.11965 248.3
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.