CID 10214

Paps

Structural Information

Molecular Formula
C10H15N5O13P2S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
InChI
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
InChIKey
GACDQMDRPRGCTN-KQYNXXCUSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

532
References

7961
Patents

506.98624 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.99352 198.1
[M+Na]+ 529.97546 204.0
[M+NH4]+ 525.02006 199.6
[M+K]+ 545.94940 202.3
[M-H]- 505.97896 192.9
[M+Na-2H]- 527.96091 200.0
[M]+ 506.98569 197.3
[M]- 506.98679 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe