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

literature stripe

Patent stripe

patents stripe