CID 511383

[[(2r,3r,4s,5s)-5-(4,8-dioxo-7h-imidazo[4,5-e][1,3]diazepin-3-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

Molecular Formula
C11H15N4O15P3
SMILES
C1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C11H15N4O15P3/c16-7-4(1-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(8(7)17)15-3-14-5-6(15)10(19)13-2-12-9(5)18/h2-4,7-8,11,16-17H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H,12,13,18,19)/t4-,7+,8+,11+/m1/s1
InChIKey
XVVARMCVIJTMAK-VKOHJDEHSA-N
Compound name
[[(2R,3R,4S,5S)-5-(4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

535.9747 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.98198 192.3
[M+Na]+ 558.96392 190.9
[M-H]- 534.96742 184.5
[M+NH4]+ 554.00852 188.4
[M+K]+ 574.93786 178.6
[M+H-H2O]+ 518.97196 174.4
[M+HCOO]- 580.97290 191.3
[M+CH3COO]- 594.98855 229.4
[M+Na-2H]- 556.94937 180.9
[M]+ 535.97415 176.5
[M]- 535.97525 176.5
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.