CID 135430440

Chembl264014

Structural Information

Molecular Formula
C23H35N5O6PS2
SMILES
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OCC=CC=[N+]1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C23H35N5O6PS2/c1-22(2,3)20(29)36-13-11-33-35(31,34-12-14-37-21(30)23(4,5)6)32-10-8-7-9-28-16-27-17-18(24)25-15-26-19(17)28/h7-9,15-16H,10-14H2,1-6H3,(H2,24,25,26)/q+1
InChIKey
DILOMNIERHXJOX-UHFFFAOYSA-N
Compound name
S-[2-[4-(6-aminopurin-9-ium-9-ylidene)but-2-enoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.17664 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.18392 229.5
[M+Na]+ 595.16586 231.0
[M-H]- 571.16936 226.4
[M+NH4]+ 590.21046 231.3
[M+K]+ 611.13980 221.9
[M+H-H2O]+ 555.17390 222.1
[M+HCOO]- 617.17484 236.0
[M+CH3COO]- 631.19049 240.3
[M+Na-2H]- 593.15131 232.1
[M]+ 572.17609 236.6
[M]- 572.17719 236.6
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.