CID 172407938

(4ar,7s)-2-(adenosyl(5')diphospho(5)ribosyl)-7-amino-4-carbamoyl-4a,5,6,7-tetrahydro-2h-cyclopenta[c]pyridine-7-carboxylate

Structural Information

Molecular Formula
C25H34N8O16P2
SMILES
C1C[C@](C2=CN(C=C([C@@H]21)C(=O)N)[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@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)(C(=O)O)N
InChI
InChI=1S/C25H34N8O16P2/c26-19-14-21(30-7-29-19)33(8-31-14)23-18(37)16(35)13(48-23)6-46-51(43,44)49-50(41,42)45-5-12-15(34)17(36)22(47-12)32-3-10(20(27)38)9-1-2-25(28,24(39)40)11(9)4-32/h3-4,7-9,12-13,15-18,22-23,34-37H,1-2,5-6,28H2,(H2,27,38)(H,39,40)(H,41,42)(H,43,44)(H2,26,29,30)/t9-,12+,13+,15+,16+,17+,18+,22+,23+,25-/m0/s1
InChIKey
MOGNSULXXNDLRA-DOSMLZGGSA-N
Compound name
(4aR,7S)-7-amino-2-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-carbamoyl-5,6-dihydro-4aH-cyclopenta[c]pyridine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.1568 Da
Monoisotopic Mass

-9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.16408 243.0
[M+Na]+ 787.14602 246.2
[M-H]- 763.14952 239.2
[M+NH4]+ 782.19062 243.4
[M+K]+ 803.11996 252.0
[M+H-H2O]+ 747.15406 229.1
[M+HCOO]- 809.15500 244.7
[M+CH3COO]- 823.17065 248.2
[M+Na-2H]- 785.13147 239.4
[M]+ 764.15625 243.9
[M]- 764.15735 243.9
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.