CID 165429813

(3r)-3-isocyanylbutanoyl-amp

Structural Information

Molecular Formula
C15H19N6O8P
SMILES
C[C@H](CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)[N+]#[C-]
InChI
InChI=1S/C15H19N6O8P/c1-7(17-2)3-9(22)29-30(25,26)27-4-8-11(23)12(24)15(28-8)21-6-20-10-13(16)18-5-19-14(10)21/h5-8,11-12,15,23-24H,3-4H2,1H3,(H,25,26)(H2,16,18,19)/t7-,8-,11-,12-,15-/m1/s1
InChIKey
JBFSKHOPBPNSQO-RLNMVWRESA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3R)-3-isocyanobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.1002 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10748 190.3
[M+Na]+ 465.08942 194.3
[M-H]- 441.09292 186.4
[M+NH4]+ 460.13402 192.3
[M+K]+ 481.06336 189.1
[M+H-H2O]+ 425.09746 177.1
[M+HCOO]- 487.09840 201.7
[M+CH3COO]- 501.11405 221.5
[M+Na-2H]- 463.07487 191.0
[M]+ 442.09965 183.3
[M]- 442.10075 183.3
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.