CID 6475540

C4-mad

Structural Information

Molecular Formula
C26H33N5O13P2
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/COP(=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/C26H33N5O13P2/c1-12(4-5-14-19(32)17-15(7-41-26(17)35)13(2)22(14)40-3)6-42-45(36,37)11-46(38,39)43-8-16-20(33)21(34)25(44-16)31-10-30-18-23(27)28-9-29-24(18)31/h4,9-10,16,20-21,25,32-34H,5-8,11H2,1-3H3,(H,36,37)(H,38,39)(H2,27,28,29)/b12-4+/t16-,20-,21-,25-/m1/s1
InChIKey
MCYWJNDIVYMDSF-AWOYCZEKSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

15
Patents

685.155 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.16228 237.9
[M+Na]+ 708.14422 243.5
[M-H]- 684.14772 234.9
[M+NH4]+ 703.18882 239.0
[M+K]+ 724.11816 242.6
[M+H-H2O]+ 668.15226 224.9
[M+HCOO]- 730.15320 240.7
[M+CH3COO]- 744.16885 244.5
[M+Na-2H]- 706.12967 233.7
[M]+ 685.15445 239.7
[M]- 685.15555 239.7
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