CID 131842141

Casimersen

Structural Information

Molecular Formula
C22H40N7O9P
SMILES
CN(C)P(=O)(N1CCN(CC1)C(=O)OCCOCCOCCO)OC[C@@H]2CNC[C@@H](O2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C22H40N7O9P/c1-26(2)39(33,37-17-18-15-24-16-20(38-18)29-4-3-19(23)25-21(29)31)28-7-5-27(6-8-28)22(32)36-14-13-35-12-11-34-10-9-30/h3-4,18,20,24,30H,5-17H2,1-2H3,(H2,23,25,31)/t18-,20+,39?/m0/s1
InChIKey
KTQVJPYTGHFWJB-HCCSCLAOSA-N
Compound name
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

577.2625 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.26978 227.3
[M+Na]+ 600.25172 229.7
[M+NH4]+ 595.29632 224.4
[M+K]+ 616.22566 231.6
[M-H]- 576.25522 225.7
[M+Na-2H]- 598.23717 225.3
[M]+ 577.26195 225.9
[M]- 577.26305 225.9
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

No patent data available for this compound.