CID 6445533

Dacinostat

Structural Information

Molecular Formula
C22H25N3O3
SMILES
C1=CC=C2C(=C1)C(=CN2)CCN(CCO)CC3=CC=C(C=C3)/C=C/C(=O)NO
InChI
InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
InChIKey
BWDQBBCUWLSASG-MDZDMXLPSA-N
Compound name
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

73
References

11595
Patents

379.1896 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.19688 190.3
[M+Na]+ 402.17882 194.3
[M-H]- 378.18232 193.6
[M+NH4]+ 397.22342 201.1
[M+K]+ 418.15276 188.1
[M+H-H2O]+ 362.18686 181.1
[M+HCOO]- 424.18780 210.6
[M+CH3COO]- 438.20345 218.6
[M+Na-2H]- 400.16427 192.4
[M]+ 379.18905 190.7
[M]- 379.19015 190.7
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