CID 468091

[(2r,3s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-n-[(1s)-1-(1h-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]phosphonamidic acid

Structural Information

Molecular Formula
C23H27N6O8P
SMILES
COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4C=CN=C5N)O)O
InChI
InChI=1S/C23H27N6O8P/c1-35-23(32)15(8-12-9-26-14-5-3-2-4-13(12)14)28-38(33,34)36-10-17-19(30)20(31)22(37-17)29-11-27-18-16(29)6-7-25-21(18)24/h2-7,9,11,15,17,19-20,22,26,30-31H,8,10H2,1H3,(H2,24,25)(H2,28,33,34)/t15-,17+,19+,20+,22+/m0/s1
InChIKey
BMPMOEGBRCDTKU-JZACSSPNSA-N
Compound name
[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.1628 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.17008 214.1
[M+Na]+ 569.15202 216.2
[M-H]- 545.15552 217.7
[M+NH4]+ 564.19662 215.7
[M+K]+ 585.12596 216.7
[M+H-H2O]+ 529.16006 204.6
[M+HCOO]- 591.16100 229.9
[M+CH3COO]- 605.17665 245.6
[M+Na-2H]- 567.13747 216.2
[M]+ 546.16225 217.0
[M]- 546.16335 217.0
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.