CID 11641515

Letaxaban

Structural Information

Molecular Formula
C22H26ClN3O5S
SMILES
C1CNC(=O)N(C1)C2CCN(CC2)C(=O)[C@@H](CS(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)O
InChI
InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1
InChIKey
GEHAEMCVKDPMKO-HXUWFJFHSA-N
Compound name
1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

917
Patents

479.12817 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.13545 204.3
[M+Na]+ 502.11739 214.4
[M+NH4]+ 497.16199 208.6
[M+K]+ 518.09133 208.1
[M-H]- 478.12089 205.5
[M+Na-2H]- 500.10284 207.9
[M]+ 479.12762 206.4
[M]- 479.12872 206.4
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