CID 3011787

F-ara-ch2-bad

Structural Information

Molecular Formula
C23H29FN6O12P2
SMILES
C1=CC(=CC(=C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)F)O)O)O)O
InChI
InChI=1S/C23H29FN6O12P2/c24-14-16(31)12(42-23(14)30-8-29-15-20(25)27-7-28-22(15)30)5-39-43(35,36)9-44(37,38)40-6-13-17(32)18(33)19(41-13)10-2-1-3-11(4-10)21(26)34/h1-4,7-8,12-14,16-19,23,31-33H,5-6,9H2,(H2,26,34)(H,35,36)(H,37,38)(H2,25,27,28)/t12?,13-,14?,16?,17-,18-,19+,23?/m1/s1
InChIKey
DSLFDLIPZPCXSY-QQTZWDRMSA-N
Compound name
[5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.13025 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.13753 235.1
[M+Na]+ 685.11947 240.5
[M-H]- 661.12297 231.7
[M+NH4]+ 680.16407 236.2
[M+K]+ 701.09341 241.8
[M+H-H2O]+ 645.12751 220.5
[M+HCOO]- 707.12845 237.9
[M+CH3COO]- 721.14410 241.7
[M+Na-2H]- 683.10492 233.2
[M]+ 662.12970 238.7
[M]- 662.13080 238.7
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.