CID 477579

C2-mad

Structural Information

Molecular Formula
C23H29N5O13P2
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CCOP(=O)(CP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
InChI
InChI=1S/C23H29N5O13P2/c1-10-12-5-38-23(32)14(12)16(29)11(19(10)37-2)3-4-39-42(33,34)9-43(35,36)40-6-13-17(30)18(31)22(41-13)28-8-27-15-20(24)25-7-26-21(15)28/h7-8,13,17-18,22,29-31H,3-6,9H2,1-2H3,(H,33,34)(H,35,36)(H2,24,25,26)/t13-,17-,18-,22-/m1/s1
InChIKey
AMYUZLUBFKOUEX-JKWAKEATSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

55
Patents

645.1237 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.13098 231.6
[M+Na]+ 668.11292 237.4
[M-H]- 644.11642 227.6
[M+NH4]+ 663.15752 232.5
[M+K]+ 684.08686 237.2
[M+H-H2O]+ 628.12096 219.1
[M+HCOO]- 690.12190 234.3
[M+CH3COO]- 704.13755 238.3
[M+Na-2H]- 666.09837 226.1
[M]+ 645.12315 231.0
[M]- 645.12425 231.0
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.