CID 3037424

Anapp3

Structural Information

Molecular Formula
C19H23N10O16P3
SMILES
C1=CC(=C(C=C1N=[N+]=[N-])[N+](=O)[O-])NCCC(=O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C19H23N10O16P3/c20-17-14-18(24-7-23-17)28(8-25-14)19-16(32)15(31)12(42-19)6-41-48(40,45-47(38,39)44-46(35,36)37)43-13(30)3-4-22-10-2-1-9(26-27-21)5-11(10)29(33)34/h1-2,5,7-8,12,15-16,19,22,31-32H,3-4,6H2,(H,38,39)(H2,20,23,24)(H2,35,36,37)/t12-,15-,16-,19-,48?/m1/s1
InChIKey
WIDPMFLUERJOSK-USLZMYRNSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] 3-(4-azido-2-nitroanilino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

3
Patents

740.05066 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.05794 231.4
[M+Na]+ 763.03988 236.0
[M-H]- 739.04338 232.9
[M+NH4]+ 758.08448 235.3
[M+K]+ 779.01382 235.8
[M+H-H2O]+ 723.04792 219.6
[M+HCOO]- 785.04886 236.9
[M+CH3COO]- 799.06451 266.0
[M+Na-2H]- 761.02533 254.9
[M]+ 740.05011 259.2
[M]- 740.05121 259.2
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