CID 157049285

6-o-adenylylstreptidine

Structural Information

Molecular Formula
C18H30N11O10P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H]([C@@H]4O)O)N=C(N)N)O)N=C(N)N)O)O)N
InChI
InChI=1S/C18H30N11O10P/c19-14-7-15(25-2-24-14)29(3-26-7)16-12(34)8(30)4(38-16)1-37-40(35,36)39-13-6(28-18(22)23)9(31)5(27-17(20)21)10(32)11(13)33/h2-6,8-13,16,30-34H,1H2,(H,35,36)(H2,19,24,25)(H4,20,21,27)(H4,22,23,28)/t4-,5+,6-,8-,9+,10-,11+,12-,13+,16-/m1/s1
InChIKey
HNYZZTVCUNXAIP-BKCFTUSJSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.19147 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.19875 228.5
[M+Na]+ 614.18069 229.2
[M-H]- 590.18419 220.7
[M+NH4]+ 609.22529 228.1
[M+K]+ 630.15463 235.6
[M+H-H2O]+ 574.18873 212.3
[M+HCOO]- 636.18967 229.5
[M+CH3COO]- 650.20532 233.4
[M+Na-2H]- 612.16614 242.0
[M]+ 591.19092 239.1
[M]- 591.19202 239.1
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.