CID 6918837

Panobinostat

Structural Information

Molecular Formula
C21H23N3O2
SMILES
CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO
InChI
InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
InChIKey
FPOHNWQLNRZRFC-ZHACJKMWSA-N
Compound name
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

748
References

13735
Patents

349.17902 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.18630 183.5
[M+Na]+ 372.16824 189.5
[M-H]- 348.17174 187.3
[M+NH4]+ 367.21284 196.1
[M+K]+ 388.14218 182.1
[M+H-H2O]+ 332.17628 174.8
[M+HCOO]- 394.17722 205.0
[M+CH3COO]- 408.19287 213.8
[M+Na-2H]- 370.15369 186.4
[M]+ 349.17847 183.3
[M]- 349.17957 183.3
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